CID
5957
Adenosine-5'-triphosphate
Structures
Structure depictions and information for 2D, 3D, and crystal related
2D Structure
A two-dimensional representation of the compound
true
83
true
3D Conformer
A three-dimensional representation of the compound. The 3D structure is not experimentally
determined, but computed by PubChem. More detailed information on this conformer model is described in the
PubChem3D thematic series published in the Journal of Cheminformatics.
true
83
Adenosine-5'-triphosphate
5957
Biologic Description
A high level representation of this compound as a "biologic" - meaning some sort of
biopolymer that includes amino acids, nucleotides, saccharides.
Subsections
2
Name
Value
Biologic Line Notation
A condensed line notation in one of a number of biologic formats. These are generated by
NextMove's Sugar-n-Splice software (version 0.9.40, https://www.nextmovesoftware.com/sugarnsplice.html) or
WURCS (mol2wurcs-bh19-v4.8, https://github.com/glycoinfo/Executable/tree/master/Mol2WURCS2).
83
IUPAC Condensed
P-P-P-Ade-Ribf3N
83
Sequence
N
83
IUPAC
5'-triphospho-3'-deoxy-3'-amino-adenosine
Chemical Safety
Launch the Laboratory Chemical Safety Summary datasheet, and link to the safety and hazard section
true
true
83
Chemical Safety
0
1
https://pubchem.ncbi.nlm.nih.gov/images/ghs/GHS06.svg
Icon
Acute Toxic
Names and Identifiers
Record identifiers, synonyms, chemical names, descriptors, etc.
Record Description
Summary Information
true
true
12
Record Description
Ontology Summary
ATP is an adenosine 5'-phosphate in which the 5'-phosphate is a triphosphate group. It is
involved in the transportation of chemical energy during metabolic pathways. It has a role as a
nutraceutical, a micronutrient, a fundamental metabolite and a cofactor. It is an adenosine
5'-phosphate and a purine ribonucleoside 5'-triphosphate. It is a conjugate acid of an ATP(3-).
0
3
https://pubchem.ncbi.nlm.nih.gov/compound/ATP
PubChem Internal Link
CID-5957
10
22
https://pubchem.ncbi.nlm.nih.gov/compound/adenosine%205%27-phosphate
PubChem Internal Link
CID-6083
64
12
https://pubchem.ncbi.nlm.nih.gov/compound/triphosphate
PubChem Internal Link
CID-983
268
22
https://pubchem.ncbi.nlm.nih.gov/compound/adenosine%205%27-phosphate
PubChem Internal Link
CID-6083
365
7
https://pubchem.ncbi.nlm.nih.gov/compound/ATP%283-%29
PubChem Internal Link
CID-9870745
23
An adenine nucleotide containing three phosphate groups esterified to the sugar moiety. In addition
to its crucial roles in metabolism adenosine triphosphate is a neurotransmitter.
39
9
https://pubchem.ncbi.nlm.nih.gov/compound/phosphate
PubChem Internal Link
CID-1061
135
22
https://pubchem.ncbi.nlm.nih.gov/compound/adenosine%20triphosphate
PubChem Internal Link
CID-5957
24
Adenosine triphosphate is a metabolite found in Escherichia coli (strain K12, MG1655).
48
37
https://pubchem.ncbi.nlm.nih.gov/taxonomy/511145
0
22
https://pubchem.ncbi.nlm.nih.gov/compound/Adenosine%20triphosphate
PubChem Internal Link
CID-5957
45
Adenosine-5'-triphosphate is a natural product found in Chlamydomonas reinhardtii, Arabidopsis
thaliana, and other organisms with data available.
56
25
https://pubchem.ncbi.nlm.nih.gov/taxonomy/3055#section=Natural-Products
83
20
https://pubchem.ncbi.nlm.nih.gov/taxonomy/3702#section=Natural-Products
109
15
#section=Taxonomy
0
25
https://pubchem.ncbi.nlm.nih.gov/compound/Adenosine-5%27-triphosphate
PubChem Internal Link
CID-5957
62
Adenosine Triphosphate is an adenine nucleotide comprised of three phosphate groups esterified to
the sugar moiety, found in all living cells. Adenosine triphosphate is involved in energy production for
metabolic processes and RNA synthesis. In addition, this substance acts as a neurotransmitter. In cancer
studies, adenosine triphosphate is synthesized to examine its use to decrease weight loss and improve
muscle strength.
0
22
https://pubchem.ncbi.nlm.nih.gov/compound/Adenosine%20Triphosphate
PubChem Internal Link
CID-5957
67
9
https://pubchem.ncbi.nlm.nih.gov/compound/phosphate
PubChem Internal Link
CID-1061
143
22
https://pubchem.ncbi.nlm.nih.gov/compound/Adenosine%20triphosphate
PubChem Internal Link
CID-5957
319
22
https://pubchem.ncbi.nlm.nih.gov/compound/adenosine%20triphosphate
PubChem Internal Link
CID-5957
82
An adenine nucleotide containing three phosphate groups esterified to the sugar moiety. In addition
to its crucial roles in metabolism adenosine triphosphate is a neurotransmitter.
Computed Descriptors
Descriptors generated from chemical structure input
IUPAC Name
Chemical name computed from chemical structure that uses International Union of Pure and Applied
Chemistry (IUPAC) nomenclature standards.
http://old.iupac.org/publications/books/seriestitles/nomenclature.html
83
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]
phosphono hydrogen phosphate
4
1
Italics
7
1
Italics
10
1
Italics
13
1
Italics
InChI
International Chemical Identifier (InChI) computed from chemical structure using the International
Union of Pure and Applied Chemistry (IUPAC) standard.
http://www.iupac.org/home/publications/e-resources/inchi.html
83
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChI Key
International Chemical Identifier hash (InChIKey) computed from chemical structure using the
International Union of Pure and Applied Chemistry (IUPAC) standard.
http://www.iupac.org/home/publications/e-resources/inchi.html
83
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
ZKHQWZAMYRWXGA-KQYNXXCUSA-N
Canonical SMILES
Simplified Molecular-Input Line-Entry System (SMILES) computed from chemical structure devoid of
isotopic and stereochemical information.
http://www.daylight.com/dayhtml/doc/theory/theory.smiles.html
83
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
Isomeric SMILES
Simplified Molecular-Input Line-Entry System (SMILES) computed from chemical structure containing
isotopic and stereochemical information. SMILES written with isotopic and chiral specifications are
collectively known as "isomeric SMILES".
http://www.daylight.com/dayhtml/doc/theory/theory.smiles.html
83
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
Molecular Formula
A chemical formula is a way of expressing information about the proportions of atoms that constitute
a particular chemical compound, using a single line of chemical element symbols and numbers. PubChem uses the
Hill system whereby the number of carbon atoms in a molecule is indicated first, the number of hydrogen atoms
second, and then the number of all other chemical elements in alphabetical order. When the formula contains no
carbon, all the elements, including hydrogen, are listed alphabetically. Sources other than PubChem may include
a variant of the formula that is more structural or natural to chemists, for example "H2SO4" for
sulfuric acid, rather than the Hill version "H2O4S."
true
83
Computed by PubChem 2.1 (PubChem release 2021.05.07)
C10H16N5O13P3
Other Identifiers
Important identifiers assigned to this chemical substance by authoritative organizations
CAS
A proprietary registry number assigned by the Chemical Abstracts Service (CAS) division of the
American Chemical Society (ACS) often used to help describe chemical ingredients.
http://en.wikipedia.org/wiki/CAS_Registry_Number
1
https://commonchemistry.cas.org/detail?cas_rn=56-65-5
56-65-5
13
56-65-5
14
3714-60-1
15
11016-17-4
16
51963-61-2
17
126339-06-8
23
56-65-5
27
56-65-5
28
56-65-5
31
56-65-5
32
11016-17-4
33
51963-61-2
35
56-65-5
Deprecated CAS
The CAS registry number(s) in this section refer(s) to old, deprecated, previously assigned,
deleted, etc. CAS number(s) which are no longer used, but users can still see in references, sometimes.
13
10168-83-9, 16488-07-6, 51569-41-6, 71800-44-7, 84412-18-0, 896506-78-8, 1259312-93-0, 917074-14-7
28
10168-83-9, 1259312-93-0, 51569-41-6, 71800-44-7, 84412-18-0, 896506-78-8, 917074-14-7
European Community (EC) Number
A seven-digit regulatory identifier currently assigned by the European Chemicals Agency (ECHA)
known as a European Community (EC) number. It is sometimes referred to as an EINECS, ELINCS, or NLP number,
which are subsets of an EC number.
http://en.wikipedia.org/wiki/European_Community_number
31
https://echa.europa.eu/substance-information/-/substanceinfo/100.000.258
200-283-2
32
631-255-1
33
686-884-4
UNII
A non-proprietary registry number assigned by the U.S. Food and Drug Administration (FDA) known as
an UNique Ingredient Identifier (UNII) code.
http://www.fda.gov/ForIndustry/DataStandards/SubstanceRegistrationSystem-UniqueIngredientIdentifierUNII/
34
UNII
8L70Q75FXE
DSSTox Substance ID
Substance identifier at the Distributed Structure-Searchable Toxicity (DSSTox) Database.
https://www.epa.gov/chemical-research/distributed-structure-searchable-toxicity-dsstox-database/
28
https://comptox.epa.gov/dashboard/chemical/details/DTXSID6022559
DTXSID6022559
Wikipedia
Links to Wikipedia for this record.
80
https://en.wikipedia.org/wiki/Adenosine_triphosphate
Adenosine_triphosphate
Wikidata
Wikidata entity identifier for the given compound.
https://www.wikidata.org/w/index.php?title=Special:WhatLinksHere/Property:P662
79
https://www.wikidata.org/wiki/Q80863
Q80863
NCI Thesaurus Code
Stable, unique code for biomedical concept
https://ncithesaurus.nci.nih.gov
62
https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C209
C209
Synonyms
Alternative names for this PubChem Compound record. A compound can have many different names. For
example, acetone (CH3C(=O)CH3) is also known as propanone, propan-2-one, or dimethyl ketone. The brand name of a
product is commonly used to indicate the primary chemical ingredient(s) in the product (e.g., Tylenol, a common
pain killer, is often used for acetaminophen, its active ingredient). Another example of common synonyms is
record identifiers used in different data collections, such as Chemical Abstract Service (CAS) registry numbers,
FDA UNII (Unique Ingredient Identifiers), and many others. All these various names and identifiers that
designate this compound are organized under the Synonyms section.
MeSH Entry Terms
Medical Subject Heading (MeSH) names or identifiers matching this PubChem Compound record. The
matching between the MeSH and compound records is performed by name matching (i.e., identical common names).
Columns
82
Adenosine Triphosphate
Adenosine Triphosphate, Calcium Salt
Adenosine Triphosphate, Chromium Ammonium Salt
Adenosine Triphosphate, Chromium Salt
Adenosine Triphosphate, Magnesium Chloride
Adenosine Triphosphate, Magnesium Salt
Adenosine Triphosphate, Manganese Salt
Adenylpyrophosphate
ATP
ATP MgCl2
ATP-MgCl2
Atriphos
CaATP
Chromium Adenosine Triphosphate
Cr(H2O)4 ATP
CrATP
Magnesium Adenosine Triphosphate
Manganese Adenosine Triphosphate
MgATP
MnATP
Striadyne
Depositor-Supplied Synonyms
Chemical names provided by individual data contributors. Synonyms of Substances corresponding to a
PubChem Compound record are combined. Some contributed names may be considered erroneous and filtered out. The
link on each synonym shows which depositors provided that particular synonym for this structure.
Columns
true
83
Adenosine triphosphate
56-65-5
Adenosine 5'-triphosphate
Triphosphaden
ATP
adenosine-5'-triphosphate
Myotriphos
Striadyne
Triadenyl
Adephos
Atriphos
Atipi
Adenosine 5'-(tetrahydrogen triphosphate)
Glucobasin
Adetol
Adynol
5'-Atp
Triphosaden
Adenylpyrophosphoric acid
Triphosphoric acid adenosine ester
Adenosine 5'-triphosphoric acid
ATP (nucleotide)
Cardenosine
Fosfobion
Adenosintriphosphorsaeure
adenosine-triphosphate
Ado-5'-P-P-P
Ara-ATP
H4atp
UNII-8L70Q75FXE
9-beta-D-Arabinofuranosyladenine 5'-triphosphate
CHEBI:15422
adenylpyrophosphate
Adenosine, 5'-(tetrahydrogen triphosphate)
adenosine 5' triphosphate
11016-17-4
3-Methylbenzo[d]thiazol-3-iuM chloride
CHEMBL14249
8L70Q75FXE
adenosine-5'-triphosphoric acid
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]
phosphono hydrogen phosphate
119439-06-4
NCGC00163309-01
((2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl tetrahydrogen
triphosphate
126339-06-8
126827-79-0
Phosphobion
51963-61-2
C10H16N5O13P3
EINECS 200-283-2
MFCD00065467
1kxp
1mau
1maw
1vjc
1vjd
1xsc
1yid
2cbz
2fgh
Adenylpyrophosphorate
Adenosine triphosphat-
Triphosadenine (DCF)
1gz3
1gz4
1r0x
1y8p
BDBM2
3h-adenosine triphosphate
Adenosine 5 inverted exclamation mark -triphosphate
DSSTox_CID_2559
5'-Adenyldiphosphoric acid
bmse000006
bmse000854
bmse000993
Epitope ID:135612
Adenosine 5'-triphosphorate
SCHEMBL8979
DSSTox_RID_76629
DSSTox_GSID_22559
GTPL1713
DTXSID6022559
1b38
1b39
1m83
1r10
1t44
Bio1_000406
Bio1_000895
Bio1_001384
ACT02649
AMY22292
HY-B2176
ZINC4261765
Tox21_112044
BDBM50366480
s5260
AKOS022179934
CS-7674
DB00171
CAS-56-65-5
Adenosine 5'-triphosphate; Triphosphaden
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]
phosphono hydrogen phosphate
5'-(tetrahydrogen triphosphate) Adenosine
AC-32151
Adenosine-5'-(tetrahydrogen triphosphate)
AS-19204
DB-022415
X5319
C00002
D08646
D70159
Q80863
065A467
A831137
W-105506
A9788C43-4BC5-46E2-8560-41C5FA7D3AA3
9H-purin-6-amine, 9-[5-O-[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]
({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic
acid
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl
(hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl
(hydroxy-phosphonooxyphosphoryl) hydrogen
phosphate;((2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl
tetrahydrogen triphosphate
[[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic
acid
9H-Purin-6-amine,
9-[5-O-[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]-.beta.-D-ribofuranosyl]-
Removed Synonyms
Potentially erroneous chemical names and identifiers provided by PubChem Substance records for the
same chemical structure that were removed by name/structure consistency filtering.
true
83
MgAtp
Brimonidine ATP
ATPace
ATPase
CaATP
CrATP
MnATP
Phycoerythrins, R-
ATP disodium hydrate
PHYCOERYTHRIN
ATP MgCl2
ATP-MgCl2
R-PHYCOERYTHRIN
JUJUBOSIDE B1
adenosin-5'-triphosphat
AC1L1LHX
-beta-D-ribofuranosyl]-
ATP disodium salt hydrate
Deoxyadenosine triphosphate
D02LMZ
D0O6QI
Adenosine 5'- triphosphate
Cr(H2O)4 ATP
Adenosine triphosphate (ATP)
Deoxyadenosine 5'-triphosphate
ADENOSINE-5'-PHOSPHATE
Chromium Adenosine Triphosphate
ZKHQWZAMYRWXGA-KQYNXXCUSA-N
Manganese adenosine triphosphate
Magnesium Adenosine Triphosphate
CTK3J3236
bis(adenosine)-5'-pentaphosphate
CID5957
3,5-dimethyl-4-nitro-benzoic acid
Adenosine Triphosphate, Calcium Salt
MFCD00150755
Adenosine Triphosphate, Chromium Salt
Adenosine triphosphate disodium hydrate
Adenosine Triphosphate, Magnesium Salt
Adenosine Triphosphate, Manganese Salt
BIS(ADENOSINE)-5'-TRIPHOSPHATE
BIS(ADENOSINE)-5'-TETRAPHOSPHATE
C10-H16-N5-O13-P3
AJ-70571
AN-41693
LS-15176
Adenosine Triphosphate, Magnesium Chloride
RT-001349
ADENOSIN-5'-TRIPHOSPHATE TETRASODIUM SALT
NS00074063
ST24045923
Adenosine Triphosphate, Chromium Ammonium Salt
D000255
D010799
Adenosine 5'-triphosphate (intravenous, arrhythmia)
Adenosine 5'-triphosphate (intravenous, arrhythmia), Cordex
Adenosine 5'-triphosphate (intravenous, arrhythmia), Duska
Adenosine-5'-triphosphate disodium salt (ATP disodium salt)
Adenosine 5'-(tetrahydrogen triphosphate), disodium salt, hydrate
Adenosine-5'-triphosphate disodium salt (ATP disodium salt) =99%
34369-07-8
Adenosine 5 inverted exclamation marka-triphosphate (ATP) disodium salt hydrate
Adenosine 5'-triphosphate (intravenous, bradycardia-induced syncopy (fainting)), Duska
68144-21-8
987-65-5
Adenosine 5'-triphosphate (intravenous, paroxysmal supraventricular tachycardia (PSVT)),
Duska
AP5
B4P
BA3
Create Date
Date the compound record was initially added to PubChem
true
true
83
2004-09-16
Modify Date
Date this record was last updated in PubChem
true
true
83
2022-07-02
Chemical and Physical Properties
Chemical and physical properties such as melting point, molecular weight, etc.
Computed Properties
Properties computed automatically from the given chemical structure
Subsections
3
Property Name
Property Value
Reference
Name
Value
Reference
Molecular Weight
Molecular weight or molecular mass refers to the mass of a molecule. It is calculated as the sum of
the mass of each constituent atom multiplied by the number of atoms of that element in the molecular formula.
true
83
Computed by PubChem 2.1 (PubChem release 2021.05.07)
507.18
g/mol
XLogP3
Computed Octanol/Water Partition Coefficient
83
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
-5.7
Hydrogen Bond Donor Count
The number of hydrogen bond donors in the structure.
83
Computed by Cactvs <IP_ADDRESS> (PubChem release 2021.05.07)
7
Hydrogen Bond Acceptor Count
The number of hydrogen bond acceptors in the structure.
83
Computed by Cactvs <IP_ADDRESS> (PubChem release 2021.05.07)
17
Rotatable Bond Count
A rotatable bond is defined as any single-order non-ring bond, where atoms on either side of the
bond are in turn bound to nonterminal heavy (i.e., non-hydrogen) atoms. That is, where rotation around the
bond axis changes the overall shape of the molecule, and generates conformers which can be distinguished by
standard fast spectroscopic methods.
83
Computed by Cactvs <IP_ADDRESS> (PubChem release 2021.05.07)
8
Exact Mass
The exact mass of an isotopic species is obtained by summing the masses of the individual isotopes
of the molecule.
83
Computed by PubChem 2.1 (PubChem release 2021.05.07)
506.99574658
g/mol
Monoisotopic Mass
The monoisotopic mass is the sum of the masses of the atoms in a molecule using the unbound,
ground-state, rest mass of the principal (most abundant) isotope for each element instead of the isotopic
average mass.
83
Computed by PubChem 2.1 (PubChem release 2021.05.07)
506.99574658
g/mol
Topological Polar Surface Area
The topological polar surface area (TPSA) of a molecule is defined as the surface sum over all
polar atoms in a molecule.
83
Computed by Cactvs <IP_ADDRESS> (PubChem release 2021.05.07)
279
Å²
Heavy Atom Count
A heavy atom is defined as any atom except hydrogen in a chemical structure.
83
Computed by PubChem
31
Formal Charge
Formal charge is the difference between the number of valence electrons of each atom and the number
of electrons the atom is associated with. Formal charge assumes any shared electrons are equally shared
between the two bonded atoms.
83
Computed by PubChem
0
Complexity
The complexity rating of a compound is a rough estimate of how complicated a structure is, seen
from both the point of view of the elements contained and the displayed structural features including
symmetry. This complexity rating is computed using the Bertz/Hendrickson/Ihlenfeldt formula.
83
Computed by Cactvs <IP_ADDRESS> (PubChem release 2021.05.07)
800
Isotope Atom Count
Isotope Atom Count is the number of isotopes that are not most abundant for the corresponding
chemical elements. Isotopes are variants of a chemical element which differ in neutron number. For example,
among three isotopes of carbon (i.e., C-12, C-13, and C-14), the isotope atom count considers the C-13 and
C-14 atoms, because C-12 is the most abundant isotope of carbon.
83
Computed by PubChem
0
Defined Atom Stereocenter Count
An atom stereocenter, also known as a chiral center, is an atom that is attached to four different
types of atoms (or groups of atoms) in the tetrahedral arrangement. It can have either (R)- or (S)-
configurations. Some compounds, such as racemic mixtures, have an undefined atom stereocenter, whose
(R/S)-configuration is not specifically defined.
83
Computed by PubChem
4
Undefined Atom Stereocenter Count
An atom stereocenter, also known as a chiral center, is an atom that is attached to four different
types of atoms (or groups of atoms) in the tetrahedral arrangement. It can have either (R)- or (S)-
configurations. Some compounds, such as racemic mixtures, have an undefined atom stereocenter, whose
(R/S)-configuration is not specifically defined.
83
Computed by PubChem
0
Defined Bond Stereocenter Count
A bond stereocenter is a non-rotatable bond around which two atoms can have different arrangement
(as in cis- and trans-forms of butene around its double bond). Some compounds have an undefined bond
stereocenter, whose stereochemistry is not specifically defined.
83
Computed by PubChem
0
Undefined Bond Stereocenter Count
A bond stereocenter is a non-rotatable bond around which two atoms can have different arrangement
(as in cis- and trans-forms of butene around its double bond). Some compounds have an undefined bond
stereocenter, whose stereochemistry is not specifically defined.
83
Computed by PubChem
0
Covalently-Bonded Unit Count
The number of separate chemical structures not connected by covalent bonds.
83
Computed by PubChem
1
Compound Is Canonicalized
Whether the compound has successfully passed PubChem's valence bond canonicalization
procedure. Some large, complex, or highly symmetric structures may fail this process.
83
Computed by PubChem (release 2021.05.07)
Yes
Experimental Properties
Properties determined experimentally (See also Safety and Hazard Properties section for more
information if available)
Physical Description
Physical description refers to the appearance or features of a given chemical compound including
color, odor, state, taste and more in general
35
Solid
Melting Point
This section provides the melting point and/or freezing point. The melting point is the temperature
at which a substance changes state from solid to liquid at atmospheric pressure. When considered as the
temperature of the reverse change, from liquid to solid, it is referred to as the freezing point.
23
176
°C
Solubility
The solubility of a substance is the amount of that substance that will dissolve in a given amount
of solvent. The default solvent is water, if not indicated.
23
MERCK INDEX (1996); freely soluble
1000000
mg/L
28
MERCK INDEX (1996)
1.97 M
35
MERCK INDEX (1996); Human Metabolome Project (salt)
1000.0 mg/mL; 862 mg/mL (magnesium salt)
LogP
Log P is the partition coefficient expressed in logarithmic form. The partition coefficient is the
ratio of concentrations of a compound in a mixture of two immiscible solvents at equilibrium. This ratio is
therefore used to compare the solubilities of the solute in these two solvents. Because octanol and water are
the most commonly used pair of solvents for measuring partition coefficients, the Log P values listed in this
section refer to "octanol/water partition coefficients", unless indicated otherwise.
23
-5.5
Collision Cross Section
Molecular collision cross section (CCS) values measured following ion mobility separation (IMS).
https://doi.org/10.1002/mas.21585
2
https://pubs.acs.org/doi/abs/10.1021/acs.analchem.6b03091
196.4 Å² [M+H]+ [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)]
14
1
Superscript
3
https://pubs.acs.org/doi/abs/10.1021/acs.analchem.6b03091
185.74 Å² [M-H]- [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)]
15
1
Superscript
4
https://pubs.rsc.org/en/content/articlelanding/2017/sc/c7sc03464d
198.86 Å² [M-H]- [CCS Type: DT, Method: stepped-field]
15
1
Superscript
5
https://pubs.acs.org/doi/abs/10.1021/acs.analchem.8b04322
196.6 Å² [M+H]+ [CCS Type: DT, Method: single field calibrated with ESI Low Concentration Tuning
Mix (Agilent)]
14
1
Superscript
6
https://pubs.acs.org/doi/abs/10.1021/acs.analchem.8b04322
196.9 Å² [M+H]+ [CCS Type: DT, Method: single field calibrated with ESI Low Concentration Tuning
Mix (Agilent)]
14
1
Superscript
7
https://pubs.acs.org/doi/abs/10.1021/acs.analchem.8b04322
204 Å² [M+Na]+ [CCS Type: DT, Method: single field calibrated with ESI Low Concentration Tuning
Mix (Agilent)]
13
1
Superscript
8
https://pubs.acs.org/doi/abs/10.1021/acs.analchem.8b04322
204.2 Å² [M+Na]+ [CCS Type: DT, Method: single field calibrated with ESI Low Concentration Tuning
Mix (Agilent)]
15
1
Superscript
9
https://pubs.acs.org/doi/abs/10.1021/acs.analchem.8b04322
188.2 Å² [M-H]- [CCS Type: DT, Method: single field calibrated with ESI Low Concentration Tuning
Mix (Agilent)]
14
1
Superscript
10
https://pubs.acs.org/doi/abs/10.1021/acs.analchem.8b04322
188.3 Å² [M-H]- [CCS Type: DT, Method: single field calibrated with ESI Low Concentration Tuning
Mix (Agilent)]
14
1
Superscript
11
https://pubs.acs.org/doi/abs/10.1021/acs.analchem.8b04322
193.5 Å² [M+Na-2H]- [CCS Type: DT, Method: single field calibrated with ESI Low Concentration
Tuning Mix (Agilent)]
18
1
Superscript
66
S50 | CCSCOMPEND | The Unified Collision Cross Section (CCS) Compendium |
DOI:10.5281/zenodo.2658162
193.5 Å² [M-2H+Na]-
18
1
Superscript
188.3 Å² [M-H]-
14
1
Superscript
196.7 Å² [M+H]+
14
1
Superscript
204.2 Å² [M+Na]+
15
1
Superscript
Spectral Information
Spectral data for chemical compounds
1D NMR Spectra
1D NMR Spectra data or Linking.
ThisSection
2
Name
Value
2
1H NMR Spectra
Hydrogen-1 NMR (also Proton NMR) is the application of nuclear magnetic resonance in NMR
spectroscopy with respect to hydrogen-1 nuclei within the molecules of a substance, in order to determine the
structure of its molecules.
ThisSection
2
Name
Value
2
42
Spectra ID
https://hmdb.ca/spectra/nmr_one_d/1411
1411
42
Instrument Type
Varian
42
Frequency
600 MHz
42
Solvent
Water
42
pH
7.00
42
Shifts [ppm]:Intensity
4.19:6.13, 4.20:8.12, 4.20:8.79, 4.21:10.11, 4.21:8.16, 4.22:11.99, 4.22:12.78, 4.23:9.70,
4.27:8.73, 4.28:10.65, 4.28:9.30, 4.29:10.53, 4.29:8.00, 4.30:5.68, 4.30:6.62, 4.31:5.48, 4.39:13.00,
4.39:17.57, 4.40:13.70, 4.51:0.35, 4.61:0.89, 4.62:1.18, 4.63:0.58, 6.12:49.31, 6.13:49.20, 8.24:97.60,
8.53:100.00
42
Thumbnail
https://pubchem.ncbi.nlm.nih.gov/image/nmr.cgi?peaks=4.19:6.13,4.20:8.12,4.20:8.79,4.21:10.11,4.21:8.16,4.22:11.99,4.22:12.78,4.23:9.70,4.27:8.73,4.28:10.65,4.28:9.30,4.29:10.53,4.29:8.00,4.30:5.68,4.30:6.62,4.31:5.48,4.39:13.00,4.39:17.57,4.40:13.70,4.51:0.35,4.61:0.89,4.62:1.18,4.63:0.58,6.12:49.31,6.13:49.20,8.24:97.60,8.53:100.00
https://pubchem.ncbi.nlm.nih.gov/image/nmr.cgi?peaks=4.19:6.13,4.20:8.12,4.20:8.79,4.21:10.11,4.21:8.16,4.22:11.99,4.22:12.78,4.23:9.70,4.27:8.73,4.28:10.65,4.28:9.30,4.29:10.53,4.29:8.00,4.30:5.68,4.30:6.62,4.31:5.48,4.39:13.00,4.39:17.57,4.40:13.70,4.51:0.35,4.61:0.89,4.62:1.18,4.63:0.58,6.12:49.31,6.13:49.20,8.24:97.60,8.53:100.00
image/svg
13C NMR Spectra
Carbon-13 NMR (13C NMR or CMR) is the application of nuclear magnetic resonance (NMR) spectroscopy
to carbon isotope 13.
ThisSection
2
Name
Value
2
41
Spectra ID
https://hmdb.ca/spectra/nmr_one_d/1237
1237
41
Instrument Type
Bruker
41
Frequency
125 MHz
41
Solvent
Water
41
pH
7.00
41
Shifts [ppm]:Intensity
0.00:3.20, 121.34:5.60, 142.66:16.47, 151.80:6.17, 155.54:16.43, 158.33:9.24, 67.78:13.38,
72.97:18.82, 76.99:19.00, 86.60:11.05, 86.68:11.87, 89.45:15.70
41
Thumbnail
https://pubchem.ncbi.nlm.nih.gov/image/nmr.cgi?peaks=0.00:3.20,121.34:5.60,142.66:16.47,151.80:6.17,155.54:16.43,158.33:9.24,67.78:13.38,72.97:18.82,76.99:19.00,86.60:11.05,86.68:11.87,89.45:15.70
https://pubchem.ncbi.nlm.nih.gov/image/nmr.cgi?peaks=0.00:3.20,121.34:5.60,142.66:16.47,151.80:6.17,155.54:16.43,158.33:9.24,67.78:13.38,72.97:18.82,76.99:19.00,86.60:11.05,86.68:11.87,89.45:15.70
image/svg
43
Spectra ID
https://hmdb.ca/spectra/nmr_one_d/166502
166502
43
Frequency
400 MHz
43
Solvent
H2O
43
Shifts [ppm]
121.34, 142.66, 151.80, 155.54, 158.33, 67.78, 72.97, 76.99, 86.68, 89.45
43
Thumbnail
https://pubchem.ncbi.nlm.nih.gov/image/nmr.cgi?peaks=121.34,142.66,151.80,155.54,158.33,67.78,72.97,76.99,86.68,89.45
https://pubchem.ncbi.nlm.nih.gov/image/nmr.cgi?peaks=121.34,142.66,151.80,155.54,158.33,67.78,72.97,76.99,86.68,89.45
image/svg
70
Source of Sample
MCB Manufacturing Chemists, Norwood, Ohio
70
Copyright
Copyright © 1980, 1981-2021 John Wiley & Sons, Inc. All Rights Reserved.
70
Thumbnail
https://spectrabase.com/spectrum/3knBILqMnpA
https://pubchem.ncbi.nlm.nih.gov/rest/pug_view/data/key/4831188_1
image/png
73
Copyright
Copyright © 2016-2021 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
73
Thumbnail
https://spectrabase.com/spectrum/GL50vYZfO53
https://pubchem.ncbi.nlm.nih.gov/rest/pug_view/data/key/4831191_1
image/png
31P NMR Spectra
Phosphorus-31 NMR NMR or 31P NMR is the application of nuclear magnetic resonance (NMR)
spectroscopy to phosphorus isotope 31.
ThisSection
2
Name
Value
2
71
Copyright
Copyright © 2016-2021 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
71
Thumbnail
https://spectrabase.com/spectrum/579kfBYbjXq
https://pubchem.ncbi.nlm.nih.gov/rest/pug_view/data/key/4831189_1
image/png
72
Copyright
Copyright © 2016-2021 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
72
Thumbnail
https://spectrabase.com/spectrum/Fdq0aZTJYur
https://pubchem.ncbi.nlm.nih.gov/rest/pug_view/data/key/4831190_1
image/png
2D NMR Spectra
NMR data or links for 2D NMR spectra. Two-dimensional nuclear magnetic resonance spectroscopy (2D
NMR) is a set of nuclear magnetic resonance spectroscopy (NMR) methods which give data plotted in a space
defined by two frequency axes. 2D NMR includes correlation spectroscopy (COSY), J-spectroscopy, exchange
spectroscopy (EXSY), and nuclear Overhauser effect spectroscopy (NOESY).
ThisSection
2
Name
Value
2
1H-13C NMR Spectra
1H-13C 2D NMR data or linking information.
ThisSection
2
Name
Value
2
44
2D NMR Spectra Type
1H-13C HSQC
44
Spectra ID
https://hmdb.ca/spectra/nmr_two_d/1355
1355
44
Instrument Type
Bruker
44
Frequency
600 MHz
44
Solvent
Water
44
pH
7.00
44
Shifts [ppm] (F2:F1):Intensity
4.25:67.71:0.59, 4.31:67.79:0.47, 4.42:86.61:1.00, 4.64:72.96:0.86, 4.82:76.96:0.68,
6.15:89.28:0.92, 8.24:155.37:0.70, 8.55:142.50:0.64
44
Thumbnail
https://pubchem.ncbi.nlm.nih.gov/image/nmr2d.cgi?peaks=4.25:67.71:0.59,4.31:67.79:0.47,4.42:86.61:1.00,4.64:72.96:0.86,4.82:76.96:0.68,6.15:89.28:0.92,8.24:155.37:0.70,8.55:142.50:0.64
https://pubchem.ncbi.nlm.nih.gov/image/nmr2d.cgi?peaks=4.25:67.71:0.59,4.31:67.79:0.47,4.42:86.61:1.00,4.64:72.96:0.86,4.82:76.96:0.68,6.15:89.28:0.92,8.24:155.37:0.70,8.55:142.50:0.64
image/svg
Mass Spectrometry
Mass spectrometry (MS or mass spec) is a technique to determine molecular structure through
ionization and fragmentation of the parent compound into smaller components.
ThisSection
2
Name
Value
2
MS-MS
Data from MS-MS experiments.
ThisSection
2
Name
Value
Columns
2
36
Spectra ID
https://hmdb.ca/spectra/m_ms/438913
438913
36
Instrument Type
LC-ESI-ITFT
36
Ionization Mode
negative
36
SPLASH
https://mona.fiehnlab.ucdavis.edu/spectra/browse?query=splash.splash%3D%3D%22splash10-004i-0000900000-f5ffc4694dfd302fd52d%22
splash10-004i-0000900000-f5ffc4694dfd302fd52d
36
Top 5 Peaks
426.021942 100
78.893929 5.91
328.091949 0.29
408.010193 0.09
183.011719 0.02
36
Thumbnail
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=426.021942:100,78.893929:5.91,328.091949:0.29,408.010193:0.09,183.011719:0.02
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=426.021942:100,78.893929:5.91,328.091949:0.29,408.010193:0.09,183.011719:0.02
image/svg
36
Notes
instrument=LTQ Orbitrap XL, Thermo Scientific
37
Spectra ID
https://hmdb.ca/spectra/m_ms/438914
438914
37
Instrument Type
LC-ESI-ITFT
37
Ionization Mode
negative
37
SPLASH
https://mona.fiehnlab.ucdavis.edu/spectra/browse?query=splash.splash%3D%3D%22splash10-0a4i-0000900000-e9a09b9360491c310280%22
splash10-0a4i-0000900000-e9a09b9360491c310280
37
Top 5 Peaks
408.000305 100
158.863541 3.91
176.86879 3.54
487.989319 3.39
272.997314 3.34
37
Thumbnail
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=408.000305:100,158.863541:3.91,176.86879:3.54,487.989319:3.39,272.997314:3.34
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=408.000305:100,158.863541:3.91,176.86879:3.54,487.989319:3.39,272.997314:3.34
image/svg
37
Notes
instrument=LTQ Orbitrap XL, Thermo Scientific
38
Spectra ID
https://hmdb.ca/spectra/m_ms/6210
6210
38
Instrument Type
LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientific )
38
Ionization Mode
Negative
38
SPLASH
https://mona.fiehnlab.ucdavis.edu/spectra/browse?query=splash.splash%3D%3D%22splash10-0a4i-0131190000-316dbdca27f38ad8ee57%22
splash10-0a4i-0131190000-316dbdca27f38ad8ee57
38
Top 5 Peaks
505.936584 1
252.449905 0.31
525.077332 0.20
112.922821 0.16
507.034698 0.14
38
Thumbnail
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=505.936584:1,252.449905:0.31,525.077332:0.20,112.922821:0.16,507.034698:0.14
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=505.936584:1,252.449905:0.31,525.077332:0.20,112.922821:0.16,507.034698:0.14
image/svg
39
Spectra ID
https://hmdb.ca/spectra/m_ms/6211
6211
39
Instrument Type
LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientific )
39
Ionization Mode
Negative
39
SPLASH
https://mona.fiehnlab.ucdavis.edu/spectra/browse?query=splash.splash%3D%3D%22splash10-004i-0000900000-f5ffc4694dfd302fd52d%22
splash10-004i-0000900000-f5ffc4694dfd302fd52d
39
Top 5 Peaks
426.021942 1
78.893929 0.06
39
Thumbnail
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=426.021942:1,78.893929:0.06
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=426.021942:1,78.893929:0.06
image/svg
40
Spectra ID
https://hmdb.ca/spectra/m_ms/6212
6212
40
Instrument Type
LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientific )
40
Ionization Mode
Negative
40
SPLASH
https://mona.fiehnlab.ucdavis.edu/spectra/browse?query=splash.splash%3D%3D%22splash10-0a4i-0000900000-e9a09b9360491c310280%22
splash10-0a4i-0000900000-e9a09b9360491c310280
40
Top 5 Peaks
408.000305 1
158.863541 0.04
176.86879 0.04
487.989319 0.03
272.997314 0.03
40
Thumbnail
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=408.000305:1,158.863541:0.04,176.86879:0.04,487.989319:0.03,272.997314:0.03
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=408.000305:1,158.863541:0.04,176.86879:0.04,487.989319:0.03,272.997314:0.03
image/svg
64
NIST Number
1162442
64
Instrument Type
IT/ion trap
64
Collision Energy
0
64
Spectrum Type
MS2
64
Precursor Type
[M-H]-
64
Precursor m/z
505.9885
64
Total Peaks
14
64
m/z Top Peak
408
64
m/z 2nd Highest
273
64
m/z 3rd Highest
159
64
Thumbnail
https://pubchem.ncbi.nlm.nih.gov/rest/pug_view/data/key/282399_1
image/png
65
NIST Number
1054074
65
Instrument Type
IT/ion trap
65
Collision Energy
0
65
Spectrum Type
MS2
65
Precursor Type
[M+H]+
65
Precursor m/z
508.003
65
Total Peaks
18
65
m/z Top Peak
410
65
m/z 2nd Highest
348.1
65
m/z 3rd Highest
507.4
65
Thumbnail
https://pubchem.ncbi.nlm.nih.gov/rest/pug_view/data/key/287863_1
image/png
LC-MS
Linking to LC-MS spectrum.
ThisSection
2
Name
Value
2
46
Accession ID
https://massbank.eu/MassBank/RecordDisplay?id=MCH00018
MCH00018
46
Authors
Yoshikuni K, Tajiri M, Wada Y, Osaka Medical Center for Maternal and Child Health
46
Instrument
LTQ Orbitrap XL, Thermo Scientific
46
Instrument Type
LC-ESI-ITFT
46
MS Level
MS
46
Ionization Mode
NEGATIVE
46
Retention Time
0.361632 min
46
Top 5 Peaks
505.936584 999
252.449905 312
525.077332 198
112.922821 161
507.034698 137
46
SPLASH
https://massbank.eu/MassBank/Result.jsp?splash=splash10-0a4i-0131190000-5f577fea16a064aa319a
splash10-0a4i-0131190000-5f577fea16a064aa319a
46
Thumbnail
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=505.936584:999,252.449905:312,525.077332:198,112.922821:161,507.034698:137
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=505.936584:999,252.449905:312,525.077332:198,112.922821:161,507.034698:137
image/svg
46
License
CC BY-SA
47
Accession ID
https://massbank.eu/MassBank/RecordDisplay?id=MCH00019
MCH00019
47
Authors
Yoshikuni K, Tajiri M, Wada Y, Osaka Medical Center for Maternal and Child Health
47
Instrument
LTQ Orbitrap XL, Thermo Scientific
47
Instrument Type
LC-ESI-ITFT
47
MS Level
MS2
47
Ionization Mode
NEGATIVE
47
Retention Time
3.073477 min
47
Precursor m/z
252.500000
47
Precursor Adduct
[M-2H]--
47
Top 5 Peaks
426.021942 999
78.893929 59
328.091949 3
408.010193 1
183.011719 1
47
SPLASH
https://massbank.eu/MassBank/Result.jsp?splash=splash10-004i-0000900000-f5ffc4694dfd302fd52d
splash10-004i-0000900000-f5ffc4694dfd302fd52d
47
Thumbnail
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=426.021942:999,78.893929:59,328.091949:3,408.010193:1,183.011719:1
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=426.021942:999,78.893929:59,328.091949:3,408.010193:1,183.011719:1
image/svg
47
License
CC BY-SA
48
Accession ID
https://massbank.eu/MassBank/RecordDisplay?id=MCH00020
MCH00020
48
Authors
Yoshikuni K, Tajiri M, Wada Y, Osaka Medical Center for Maternal and Child Health
48
Instrument
LTQ Orbitrap XL, Thermo Scientific
48
Instrument Type
LC-ESI-ITFT
48
MS Level
MS2
48
Ionization Mode
NEGATIVE
48
Retention Time
0.908423 min
48
Precursor m/z
506.000000
48
Precursor Adduct
[M-H]-
48
Top 5 Peaks
408.000305 999
158.863541 39
176.86879 35
487.989319 34
272.997314 33
48
SPLASH
https://massbank.eu/MassBank/Result.jsp?splash=splash10-0a4i-0000900000-e9a09b9360491c310280
splash10-0a4i-0000900000-e9a09b9360491c310280
48
Thumbnail
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=408.000305:999,158.863541:39,176.86879:35,487.989319:34,272.997314:33
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=408.000305:999,158.863541:39,176.86879:35,487.989319:34,272.997314:33
image/svg
48
License
CC BY-SA
49
MoNA ID
https://mona.fiehnlab.ucdavis.edu/spectra/display/MCH00018
MCH00018
49
MS Category
Experimental
49
MS Type
LC-MS
49
MS Level
MS1
49
Instrument
LTQ Orbitrap XL, Thermo Scientific
49
Instrument Type
LC-ESI-ITFT
49
Ionization Mode
negative
49
Retention Time
0.361632 min
49
Top 5 Peaks
505.936584 100
252.449905 31.20
525.077332 19.84
112.922821 16.07
507.034698 13.72
49
SPLASH
https://mona.fiehnlab.ucdavis.edu/spectra/browse?query=splash.splash%3D%3D%22splash10-0a4i-0131190000-5f577fea16a064aa319a%22
splash10-0a4i-0131190000-5f577fea16a064aa319a
49
Thumbnail
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=505.936584:100,252.449905:31.20,525.077332:19.84,112.922821:16.07,507.034698:13.72
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=505.936584:100,252.449905:31.20,525.077332:19.84,112.922821:16.07,507.034698:13.72
image/svg
49
Submitter
Yoshinao Wada, Osaka Medical Center and Research Institute for Maternal and Child Health
50
MoNA ID
https://mona.fiehnlab.ucdavis.edu/spectra/display/MCH00019
MCH00019
50
MS Category
Experimental
50
MS Type
LC-MS
50
MS Level
MS2
50
Precursor Type
[M-2H]--
50
Precursor m/z
252.5
50
Instrument
LTQ Orbitrap XL, Thermo Scientific
50
Instrument Type
LC-ESI-ITFT
50
Ionization Mode
negative
50
Retention Time
3.073477 min
50
Top 5 Peaks
426.021942 100
78.893929 5.91
328.091949 0.29
408.010193 0.09
183.011719 0.02
50
SPLASH
https://mona.fiehnlab.ucdavis.edu/spectra/browse?query=splash.splash%3D%3D%22splash10-004i-0000900000-f5ffc4694dfd302fd52d%22
splash10-004i-0000900000-f5ffc4694dfd302fd52d
50
Thumbnail
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=426.021942:100,78.893929:5.91,328.091949:0.29,408.010193:0.09,183.011719:0.02
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=426.021942:100,78.893929:5.91,328.091949:0.29,408.010193:0.09,183.011719:0.02
image/svg
50
Submitter
Yoshinao Wada, Osaka Medical Center and Research Institute for Maternal and Child Health
51
MoNA ID
https://mona.fiehnlab.ucdavis.edu/spectra/display/MCH00020
MCH00020
51
MS Category
Experimental
51
MS Type
LC-MS
51
MS Level
MS2
51
Precursor Type
[M-H]-
51
Precursor m/z
506.0
51
Instrument
LTQ Orbitrap XL, Thermo Scientific
51
Instrument Type
LC-ESI-ITFT
51
Ionization Mode
negative
51
Retention Time
0.908423 min
51
Top 5 Peaks
408.000305 100
158.863541 3.91
176.868790 3.54
487.989319 3.39
272.997314 3.34
51
SPLASH
https://mona.fiehnlab.ucdavis.edu/spectra/browse?query=splash.splash%3D%3D%22splash10-0a4i-0000900000-e9a09b9360491c310280%22
splash10-0a4i-0000900000-e9a09b9360491c310280
51
Thumbnail
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=408.000305:100,158.863541:3.91,176.868790:3.54,487.989319:3.39,272.997314:3.34
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=408.000305:100,158.863541:3.91,176.868790:3.54,487.989319:3.39,272.997314:3.34
image/svg
51
Submitter
Yoshinao Wada, Osaka Medical Center and Research Institute for Maternal and Child Health
54
MoNA ID
https://mona.fiehnlab.ucdavis.edu/spectra/display/EMBL-MCF_spec365637
EMBL-MCF_spec365637
54
MS Category
Experimental
54
MS Type
LC-MS
54
MS Level
MS2
54
Precursor Type
[M-H]-
54
Precursor m/z
505.987946050934
54
Instrument
Thermo Q-Exactive Plus
54
Instrument Type
LC-ESI-QFT
54
Ionization Mode
positive
54
Collision Energy
30.0 eV
54
Top 5 Peaks
158.923868521 100
408.012887264 27.98
176.935430847 15.35
272.957428957 12.29
426.019696101 12.28
54
SPLASH
https://mona.fiehnlab.ucdavis.edu/spectra/browse?query=splash.splash%3D%3D%22splash10-0a4i-1910300000-f869a2dd5f2ab8e8e605%22
splash10-0a4i-1910300000-f869a2dd5f2ab8e8e605
54
Thumbnail
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=158.923868521:100,408.012887264:27.98,176.935430847:15.35,272.957428957:12.29,426.019696101:12.28
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=158.923868521:100,408.012887264:27.98,176.935430847:15.35,272.957428957:12.29,426.019696101:12.28
image/svg
54
Submitter
Prasad Phapale, EMBL - Metabolomics Core Facility
55
MoNA ID
https://mona.fiehnlab.ucdavis.edu/spectra/display/MoNA024007
MoNA024007
55
MS Category
Experimental
55
MS Type
LC-MS
55
MS Level
MS2
55
Precursor Type
[M-H]-
55
Precursor m/z
505.98845
55
Instrument
Thermo Scientific Orbitrap ID-X
55
Instrument Type
LC-ESI-Orbitrap
55
Ionization
ESI
55
Ionization Mode
negative
55
Collision Energy
HCD (NCE 40%)
55
Top 5 Peaks
158.925 1
408.01 0.20
78.959 0.15
272.957 0.14
176.936 0.11
55
SPLASH
https://mona.fiehnlab.ucdavis.edu/spectra/browse?query=splash.splash%3D%3D%22splash10-0a4i-1910200000-13837f7c5d5c92ba7dbb%22
splash10-0a4i-1910200000-13837f7c5d5c92ba7dbb
55
Thumbnail
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=158.925:1,408.01:0.20,78.959:0.15,272.957:0.14,176.936:0.11
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=158.925:1,408.01:0.20,78.959:0.15,272.957:0.14,176.936:0.11
image/svg
55
Submitter
Ethan Stanciffe, Washington University in St. Louis
Other MS
This section provides additional MS linking information.
ThisSection
2
Name
Value
2
52
MoNA ID
https://mona.fiehnlab.ucdavis.edu/spectra/display/CCMSLIB00005464607
CCMSLIB00005464607
52
MS Category
Experimental
52
MS Level
MS2
52
Precursor Type
[M-H]-
52
Precursor m/z
505.988
52
Instrument
Orbitrap
52
Ionization Mode
negative
52
Top 5 Peaks
158.924927 100
78.957809 18.57
176.935898 11.26
408.011414 7.29
134.046432 6.94
52
SPLASH
https://mona.fiehnlab.ucdavis.edu/spectra/browse?query=splash.splash%3D%3D%22splash10-0a4i-1900000000-c9430cdad3c5924239c6%22
splash10-0a4i-1900000000-c9430cdad3c5924239c6
52
Thumbnail
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=158.924927:100,78.957809:18.57,176.935898:11.26,408.011414:7.29,134.046432:6.94
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=158.924927:100,78.957809:18.57,176.935898:11.26,408.011414:7.29,134.046432:6.94
image/svg
52
Submitter
GNPS Team, University of California, San Diego
53
MoNA ID
https://mona.fiehnlab.ucdavis.edu/spectra/display/CCMSLIB00005464506
CCMSLIB00005464506
53
MS Category
Experimental
53
MS Level
MS2
53
Precursor Type
[M-H]-
53
Precursor m/z
505.988
53
Instrument
Orbitrap
53
Ionization Mode
negative
53
Top 5 Peaks
158.924927 100
78.957809 23.46
176.935913 13.72
408.011566 10.29
134.046432 7.50
53
SPLASH
https://mona.fiehnlab.ucdavis.edu/spectra/browse?query=splash.splash%3D%3D%22splash10-0a4i-2910000000-2c8b374e582e4b9a3a90%22
splash10-0a4i-2910000000-2c8b374e582e4b9a3a90
53
Thumbnail
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=158.924927:100,78.957809:23.46,176.935913:13.72,408.011566:10.29,134.046432:7.50
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=158.924927:100,78.957809:23.46,176.935913:13.72,408.011566:10.29,134.046432:7.50
image/svg
53
Submitter
GNPS Team, University of California, San Diego
Related Records
Related compounds/substances information based on the similar structure, annotations, etc.
Related Compounds with Annotation
The subset of compounds that are related to the one currently displayed AND that have biomedical
annotations.
83
true
Related Compounds
Compound records closely associated to this record.
ThisSection
2
Name
Value
1
83
Same Connectivity Count
https://www.ncbi.nlm.nih.gov/pccompound?cmd=Link&LinkName=pccompound_pccompound_sameconnectivity_pulldown&from_uid=5957
42
83
Same Stereo Count
https://www.ncbi.nlm.nih.gov/pccompound?cmd=Link&LinkName=pccompound_pccompound_samestereochem_pulldown&from_uid=5957
13
83
Same Isotope Count
https://www.ncbi.nlm.nih.gov/pccompound?cmd=Link&LinkName=pccompound_pccompound_sameisotopic_pulldown&from_uid=5957
29
83
Same Parent, Connectivity Count
https://www.ncbi.nlm.nih.gov/pccompound?cmd=Link&LinkName=pccompound_pccompound_parent_connectivity_pulldown&from_uid=5957
297
83
Same Parent, Stereo Count
https://www.ncbi.nlm.nih.gov/pccompound?cmd=Link&LinkName=pccompound_pccompound_parent_stereo_pulldown&from_uid=5957
174
83
Same Parent, Isotope Count
https://www.ncbi.nlm.nih.gov/pccompound?cmd=Link&LinkName=pccompound_pccompound_parent_isotopes_pulldown&from_uid=5957
282
83
Same Parent, Exact Count
https://www.ncbi.nlm.nih.gov/pccompound?cmd=Link&LinkName=pccompound_pccompound_parent_pulldown&from_uid=5957
160
83
Mixtures, Components, and Neutralized Forms Count
https://www.ncbi.nlm.nih.gov/pccompound?cmd=Link&LinkName=pccompound_pccompound_mixture&from_uid=5957
204
83
Similar Compounds Count
https://www.ncbi.nlm.nih.gov/pccompound?cmd=Link&LinkName=pccompound_pccompound&from_uid=5957
9078
83
Similar Conformers Count
https://www.ncbi.nlm.nih.gov/pccompound?cmd=Link&LinkName=pccompound_pccompound_3d&from_uid=5957
101
Substances
Substance records linked to this compound.
Related Substances
Substances identical or nearly identical to this record.
https://pubchemdocs.ncbi.nlm.nih.gov/substances
ThisSection
2
Name
Value
1
83
All Count
https://www.ncbi.nlm.nih.gov/pcsubstance/?term=5957[CompoundID]
3221
83
Same Count
https://www.ncbi.nlm.nih.gov/pcsubstance/?term=5957[StandardizedCID]
2472
83
Mixture Count
https://www.ncbi.nlm.nih.gov/pcsubstance/?term=5957[ComponentCID]
749
Substances by Category
Substance category according to the depositors. Substance Categorization Classification - The
subheaders in this section of a PubChem Compound record reflect the various categories of depositors that have
submitted corresponding PubChem Substance records. This allows you to quickly find the corresponding PubChem
Substance records that are likely to contain a given type of information, such as Chemical Reactions.
https://pubchemdocs.ncbi.nlm.nih.gov/substances
83
Chemical Vendors
Curation Efforts
Governmental Organizations
Journal Publishers
Legacy Depositors
NIH Initiatives
Research and Development
Subscription Services
Entrez Crosslinks
Cross-references to associated records in other Entrez databases such as PubMed, Gene, Protein, etc.
ThisSection
2
Name
Value
1
83
PubMed Count
https://www.ncbi.nlm.nih.gov/sites/entrez?LinkName=pccompound_pubmed&db=pccompound&cmd=Link&from_uid=5957
30847
83
Protein Structures Count
https://www.ncbi.nlm.nih.gov/sites/entrez?LinkName=pccompound_structure&db=pccompound&cmd=Link&from_uid=5957
1872
83
Taxonomy Count
https://www.ncbi.nlm.nih.gov/sites/entrez?LinkName=pccompound_taxonomy&db=pccompound&cmd=Link&from_uid=5957
12
83
OMIM Count
https://www.ncbi.nlm.nih.gov/sites/entrez?LinkName=pccompound_omim&db=pccompound&cmd=Link&from_uid=5957
7
83
Gene Count
https://www.ncbi.nlm.nih.gov/sites/entrez?LinkName=pccompound_gene&db=pccompound&cmd=Link&from_uid=5957
311
NCBI LinkOut
LinkOut is a service that allows one to link directly from NCBI databases to a wide range of
information and services beyond NCBI systems.
https://www.ncbi.nlm.nih.gov/projects/linkout
105
true
Chemical Vendors
A list of chemical vendors that sell this compound. Each vendor may have multiple products containing
the same chemical, but different in various aspects, such as amount and purity. For each product, the external
identifier used to locate the product on the vendor's website is provided under the Purcharsable Chemical
column, and clicking this identifier directs you to the vendor's website. The information on the product
provided by the vendor to PubChem can be accessed at the Summary page of the corresponding PubChem Substance ID
(SID). Note that the order of chemical vendors on the list is randomized, and that PubChem do not endorse any of
the vendors.
83
true
Drug and Medication Information
Drug and medication information from multiple sources.
Drug Indication
Drug Indication information from various sources.
3
23
For nutritional supplementation, also for treating dietary shortage or imbalance
FDA National Drug Code Directory
The National Drug Code (NDC) is a unique product identifier in three-segment number used in the
United States for human drugs (the Drug Listing Act of 1972).
https://www.fda.gov/drugs/drug-approvals-and-databases/national-drug-code-directory
56
ADENOSINE TRIPHOSPHATE is an active ingredient in 42 products including: 'CELL ENERGY
PERFORMANCE DROPS', 'CELLULAR OXYGENATOR DROPS', and 'ENERGY FORMULA'.
0
22
https://pubchem.ncbi.nlm.nih.gov/compound/ADENOSINE%20TRIPHOSPHATE
PubChem Internal Link
CID-5957
Clinical Trials
Clinical trials are research studies performed in people that are aimed at evaluating a medical,
surgical, or behavioral intervention. They are the primary way that researchers find out if a new treatment,
like a new drug or diet or medical device (for example, a pacemaker) is safe and effective in people.
ClinicalTrials.gov
The brief clinical trials summary from the ClinicalTrials.gov at the U.S. National Library of
Medicine.
https://clinicaltrials.gov/
19
ClinicalTrials.gov
clinicaltrials
10
EU Clinical Trials Register
The clinical trials summary from the EU Clinical Trials Register.
https://www.clinicaltrialsregister.eu/
29
EU Clinical Trials Register
clinicaltrials_eu
3
NIPH Clinical Trials Search of Japan
The brief clinical trials summary from the NIPH Clinical Trials Search of Japan.
https://rctportal.niph.go.jp/en/
63
NIPH Clinical Trials Search of Japan
clinicaltrials_jp
1
Pharmacology and Biochemistry
Pharmacology and biochemistry information related to this record
Pharmacology
Pharmacology information related to this record
23
Adenosine triphosphate (ATP) is the nucleotide known in biochemistry as the "molecular
currency" of intracellular energy transfer; that is, ATP is able to store and transport chemical
energy within cells. ATP also plays an important role in the synthesis of nucleic acids. The total
quantity of ATP in the human body is about 0.1 mole. The energy used by human cells requires the
hydrolysis of 200 to 300 moles of ATP daily. This means that each ATP molecule is recycled 2000 to 3000
times during a single day. ATP cannot be stored, hence its consumption must closely follow its synthesis.
0
22
https://pubchem.ncbi.nlm.nih.gov/compound/Adenosine%20triphosphate
PubChem Internal Link
CID-5957
24
3
https://pubchem.ncbi.nlm.nih.gov/compound/ATP
PubChem Internal Link
CID-5957
140
3
https://pubchem.ncbi.nlm.nih.gov/compound/ATP
PubChem Internal Link
CID-5957
205
3
https://pubchem.ncbi.nlm.nih.gov/compound/ATP
PubChem Internal Link
CID-5957
295
3
https://pubchem.ncbi.nlm.nih.gov/compound/ATP
PubChem Internal Link
CID-5957
414
3
https://pubchem.ncbi.nlm.nih.gov/compound/ATP
PubChem Internal Link
CID-5957
446
3
https://pubchem.ncbi.nlm.nih.gov/compound/ATP
PubChem Internal Link
CID-5957
511
3
https://pubchem.ncbi.nlm.nih.gov/compound/ATP
PubChem Internal Link
CID-5957
Mechanism of Action
Mechanism of Action information related to the record
23
ATP is able to store and transport chemical energy within cells. ATP also plays an important role in
the synthesis of nucleic acids. ATP can be produced by various cellular processes, most typically in
mitochondria by oxidative phosphorylation under the catalytic influence of ATP synthase. The total
quantity of ATP in the human body is about 0.1 mole. The energy used by human cells requires the
hydrolysis of 200 to 300 moles of ATP daily. This means that each ATP molecule is recycled 2000 to 3000
times during a single day. ATP cannot be stored, hence its consumption must closely follow its synthesis.
0
3
https://pubchem.ncbi.nlm.nih.gov/compound/ATP
PubChem Internal Link
CID-5957
65
3
https://pubchem.ncbi.nlm.nih.gov/compound/ATP
PubChem Internal Link
CID-5957
133
3
https://pubchem.ncbi.nlm.nih.gov/compound/ATP
PubChem Internal Link
CID-5957
277
3
https://pubchem.ncbi.nlm.nih.gov/compound/ATP
PubChem Internal Link
CID-5957
313
3
https://pubchem.ncbi.nlm.nih.gov/compound/ATP
PubChem Internal Link
CID-5957
432
3
https://pubchem.ncbi.nlm.nih.gov/compound/ATP
PubChem Internal Link
CID-5957
464
3
https://pubchem.ncbi.nlm.nih.gov/compound/ATP
PubChem Internal Link
CID-5957
529
3
https://pubchem.ncbi.nlm.nih.gov/compound/ATP
PubChem Internal Link
CID-5957
Human Metabolite Information
Chemical metabolite information from the Human Metabolome Database (HMDB).
http://www.hmdb.ca/
Tissue Locations
The metabolome location in tissue
Columns
35
Tissue Locations
Adipose Tissue
Bladder
Fibroblasts
Intestine
Kidney
Neuron
Pancreas
Platelet
Skeletal Muscle
Cellular Locations
The metabolome in Cellular Locations
Columns
35
Cellular Locations
Cytoplasm
Endoplasmic reticulum
Extracellular
Mitochondria
Nucleus
Peroxisome
Metabolite Pathways
Metabolite Pathways
Columns
35
Metabolite Pathways
2-Hydroxyglutric Aciduria (D And L Form)
0
40
http://smpdb.ca/view/SMP00136
2-ketoglutarate dehydrogenase complex deficiency
0
48
http://smpdb.ca/view/SMP00549
0
15
https://pubchem.ncbi.nlm.nih.gov/compound/2-ketoglutarate
PubChem Internal Link
CID-5188693
2-Methyl-3-Hydroxybutryl CoA Dehydrogenase Deficiency
0
53
http://smpdb.ca/view/SMP00137
0
28
https://pubchem.ncbi.nlm.nih.gov/compound/2-Methyl-3-Hydroxybutyryl-CoA
PubChem Internal Link
CID-440326
27-Hydroxylase Deficiency
0
25
http://smpdb.ca/view/SMP00720
3-Hydroxy-3-Methylglutaryl-CoA Lyase Deficiency
0
47
http://smpdb.ca/view/SMP00138
0
30
https://pubchem.ncbi.nlm.nih.gov/compound/3-Hydroxy-3-Methylglutaryl-CoA
PubChem Internal Link
CID-84
3-hydroxyisobutyric acid dehydrogenase deficiency
0
49
http://smpdb.ca/view/SMP00521
0
24
https://pubchem.ncbi.nlm.nih.gov/compound/3-hydroxyisobutyric%20acid
PubChem Internal Link
CID-87
3-hydroxyisobutyric aciduria
0
28
http://smpdb.ca/view/SMP00522
3-Methylcrotonyl Coa Carboxylase Deficiency Type I
0
50
http://smpdb.ca/view/SMP00237
0
20
https://pubchem.ncbi.nlm.nih.gov/compound/3-Methylcrotonyl-Coa
PubChem Internal Link
CID-99
3-Methylglutaconic Aciduria Type I
0
34
http://smpdb.ca/view/SMP00139
3-Methylglutaconic Aciduria Type III
0
36
http://smpdb.ca/view/SMP00140
Total 2312 pathways, visit the HMDB page for details
31
9
http://www.hmdb.ca/metabolites/HMDB0000538
Biochemical Reactions
Biochemical reactions in which this compound participates
83
pathwayreaction
Use and Manufacturing
The use and manufacture of the chemical and related information
Uses
This section presents the major uses of the chemical in the United States today. In addition, past
uses of the chemical are summarized.
26
EPA CPDat Chemical and Product Categories
The Chemical and Products Database, a resource for exposure-relevant data on chemicals in consumer
products, Scientific Data, volume 5, Article number: 180125 (2018), DOI:10.1038/sdata.2018.125
cpdat
Use Classification
This section contains use classification/category information from various sources
66
S13 | EUCOSMETICS | Combined Inventory of Ingredients Employed in Cosmetic Products (2000) and
Revised Inventory (2006) | DOI:10.5281/zenodo.2624118
Cosmetics -> Skin conditioning
General Manufacturing Information
General Manufacturing Information
Columns
27
EPA TSCA Commercial Activity Status
https://www.epa.gov/tsca-inventory
Adenosine 5'-(tetrahydrogen triphosphate): ACTIVE
0
41
https://pubchem.ncbi.nlm.nih.gov/compound/Adenosine%205%27-%28tetrahydrogen%20triphosphate%29
PubChem Internal Link
CID-5957
Safety and Hazards
Safety and hazards information, properties, management techniques, reactivities and incompatibilities,
first aid treatments, and more. For toxicity and related information, please visit Toxicity section.
Hazards Identification
Hazards Identification includes all hazards regarding the chemical; required label elements
GHS Classification
GHS (Globally Harmonized System of Classification and Labelling of Chemicals) is a United Nations
system to identify hazardous chemicals and to inform users about these hazards. GHS has been adopted by many
countries around the world and is now also used as the basis for international and national transport
regulations for dangerous goods. The GHS hazard statements, class categories, pictograms, signal words, and
the precautionary statements can be found on the PubChem GHS page.
https://pubchem.ncbi.nlm.nih.gov/ghs/
ThisSection
2
Name
Value
1
30
Pictogram(s)
0
1
https://pubchem.ncbi.nlm.nih.gov/images/ghs/GHS06.svg
Icon
Acute Toxic
30
Signal
Danger
0
6
Color
GHSDanger
30
GHS Hazard Statements
H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]
33
6
Color
GHSDanger
H310 (100%): Fatal in contact with skin [Danger Acute toxicity, dermal]
41
6
Color
GHSDanger
30
Precautionary Statement Codes
P262, P264, P270, P280, P301+P316, P302+P352, P316, P321, P330, P361+P364, P405, and P501
(The corresponding statement to each P-code can be found at the GHS Classification page.)
64
18
https://pubchem.ncbi.nlm.nih.gov/ghs/#_prec
30
ECHA C&L Notifications Summary
Aggregated GHS information provided by 38 companies from 1 notifications to the ECHA C&L
Inventory. Each notification may be associated with multiple companies.
0
164
Italics
Information may vary between notifications depending on impurities, additives, and other factors.
The percentage value in parenthesis indicates the notified classification ratio from companies that
provide hazard codes. Only hazard codes with percentage values above 10% are shown.
0
281
Italics
Hazard Classes and Categories
The Hazard Classes and Categories are aligned with GHS (Globally Harmonized System of
Classification and Labelling of Chemicals) hazard statement codes. More info can be found at the PubChem GHS
summary page. The percentage data in the parenthesis from ECHA indicates that the hazard classes and
categories information are consolidated from multiple companies, see the detailed explanation from the above
GHS classification section.
https://pubchem.ncbi.nlm.nih.gov/ghs/
2
30
Acute Tox. 2 (100%)
Acute Tox. 2 (100%)
Toxicity
Toxicity information related to this record, includes routes of exposure; related symptoms, acute and
chronic effects; numerical measures of toxicity.
Toxicological Information
Toxicological Information
Toxicity Summary
Toxicity Summary
23
Oral LD50 in rats is > 2 g/kg.
7
2
Subscript
Acute Effects
The results from acute animal tests and/or acute human studies are presented in this section. Acute
animal studies consist of LD50 and LC50 tests, which present the median lethal dose (or concentration) to the
animals. Acute human studies usually consist of case reports from accidental poisonings or industrial
accidents. These case reports often help to define the levels at which acute toxic effects are seen in humans.
18
chemidplus
1
Associated Disorders and Diseases
Disease information available for this compound
Subsections
2
Disease
References
Name
Value
20
ctd_chemical_disease
21
ctd_chemical_disease
Disease and References
35
Rachialgia
PubMed: 15993662
8
8
https://pubmed.ncbi.nlm.nih.gov/?term=15993662
35
Subarachnoid hemorrhage
PubMed: 15061359, 6598516, 15993662, 12121816, 18597230
8
47
https://pubmed.ncbi.nlm.nih.gov/?term=15061359,6598516,15993662,12121816,18597230
35
Epilepsy
PubMed: 14992292, 7869898, 12121313, 10534261, 6198481, 1705463, 7126379, 15993662, 803305,
10577274, 19817812, 10688964, 436860
8
120
https://pubmed.ncbi.nlm.nih.gov/?term=14992292,7869898,12121313,10534261,6198481,1705463,7126379,15993662,803305,10577274,19817812,10688964,436860
35
Stroke
PubMed: 15993662, 17384003, 12967724, 17892481
8
38
https://pubmed.ncbi.nlm.nih.gov/?term=15993662,17384003,12967724,17892481
35
Neuroinfection
PubMed: 15993662
8
8
https://pubmed.ncbi.nlm.nih.gov/?term=15993662
Literature
Literature citation references mainly refers to regular publications such as journal articles, etc.
https://pubchemdocs.ncbi.nlm.nih.gov/literature
Coronavirus Studies
Literature references aggregated from multiple sources including PubMed and ClinicalTrials.gov. For
additional clinical studies, see clinical trials section.
https://pubchemdocs.ncbi.nlm.nih.gov/covid-19
68
literature_coronavirus
138
NLM Curated PubMed Citations
The "NLM Curated PubMed Citations" section links to all PubMed records that are tagged with
the same MeSH term that has been associated with a particular compound.
83
https://www.ncbi.nlm.nih.gov/sites/entrez?LinkName=pccompound_pubmed_mesh&db=pccompound&cmd=Link&from_uid=5957
true
Springer Nature References
Literature references related to scientific contents from Springer Nature journals and books. These
references have been ranked automatically by an algorithm which calculates the relevance for each substance in a
Springer Nature document. It is based on: 1. the TF-IDF, adapted to chemical structures, 2. location information
in the text (e.g. title, abstract, keywords), and 3. the document size. Springer Nature aims to provide only
high qualitative and relevant content but references of lower relevance aren't withheld as they might
contain also very useful information
https://group.springernature.com/gp/group/aboutus
74
Springer Nature References
springernature
75
Springer Nature References
springernature
76
Springer Nature References
springernature
Thieme References
Literature references related to scientific contents from Thieme Chemistry journals and books. The
Thieme Chemistry content within this section is provided under a CC-BY-NC-ND 4.0 license
(https://creativecommons.org/licenses/by-nc-nd/4.0/), unless otherwise stated.
https://www.thieme.de/en/thieme-chemistry/home-51399.htm
77
Thieme References
ThiemeChemistry
78
Thieme References
ThiemeChemistry
Wiley References
Literature references related to scientific contents from Wiley journals and books.
https://onlinelibrary.wiley.com/
81
wiley
Depositor Provided PubMed Citations
This section displays a concatenated list of all PubMed records that have been cited by the
depositors of all PubChem Substance records that contain the same chemical structure as the compound.
83
Depositor Provided PubMed Citations
https://www.ncbi.nlm.nih.gov/sites/entrez?LinkName=pccompound_pubmed&db=pccompound&cmd=Link&from_uid=5957
collection=pubmed&pmidsrcs=xref
30847
Synthesis References
References that are related to the preparation and synthesis reaction.
23
George M. Whitesides, Patricia E. Garrett, Merrell G. Siegel, "Method for preparing adenosine
triphosphate." U.S. Patent US4164444, issued April, 1975.
84
22
https://pubchem.ncbi.nlm.nih.gov/compound/adenosine%20triphosphate
PubChem Internal Link
CID-5957
35
Clark, V. M.; Kirby, G. W.; Todd, Alexander. Phosphorylation. XV. Use of phosphoramidic esters in
acylation-new preparation of adenosine 5'-pyrophosphate and adenosine 5'-triphosphate. Journal
of the Chemical Society (1957), 1497-1501.
127
26
https://pubchem.ncbi.nlm.nih.gov/compound/adenosine%205%27-pyrophosphate
PubChem Internal Link
CID-6022
158
25
https://pubchem.ncbi.nlm.nih.gov/compound/adenosine%205%27-triphosphate
PubChem Internal Link
CID-5957
Metabolite References
General metabolite literature references, from the Human Metabolome Database (HMDB) or other sources
35
Metabolite References
hmdb
16
General References
General References
Numbered
23
Gajewski E, Steckler DK, Goldberg RN: Thermodynamics of the hydrolysis of adenosine
5'-triphosphate to adenosine 5'-diphosphate. J Biol Chem. 1986 Sep 25;261(27):12733-7.
[PMID:3528161]
172
12
https://www.ncbi.nlm.nih.gov/pubmed/3528161
74
25
https://pubchem.ncbi.nlm.nih.gov/compound/adenosine%205%27-triphosphate
PubChem Internal Link
CID-5957
103
24
https://pubchem.ncbi.nlm.nih.gov/compound/adenosine%205%27-diphosphate
PubChem Internal Link
CID-6022
Storer AC, Cornish-Bowden A: Concentration of MgATP2- and other ions in solution. Calculation of the
true concentrations of species present in mixtures of associating ions. Biochem J. 1976 Oct 1;159(1):1-5.
[PMID:11772]
208
10
https://www.ncbi.nlm.nih.gov/pubmed/11772
Wilson JE, Chin A: Chelation of divalent cations by ATP, studied by titration calorimetry. Anal
Biochem. 1991 Feb 15;193(1):16-9. [PMID:1645933]
131
12
https://www.ncbi.nlm.nih.gov/pubmed/1645933
52
3
https://pubchem.ncbi.nlm.nih.gov/compound/ATP
PubChem Internal Link
CID-5957
Garfinkel L, Altschuld RA, Garfinkel D: Magnesium in cardiac energy metabolism. J Mol Cell Cardiol.
1986 Oct;18(10):1003-13. [PMID:3537318]
126
12
https://www.ncbi.nlm.nih.gov/pubmed/3537318
40
9
https://pubchem.ncbi.nlm.nih.gov/element/Magnesium
PubChem Internal Link
Element-Magnesium
91
7
https://pubchem.ncbi.nlm.nih.gov/compound/Cardiol
PubChem Internal Link
CID-5917
Parsons M: Glycosomes: parasites and the divergence of peroxisomal purpose. Mol Microbiol. 2004
Aug;53(3):717-24. [PMID:15255886]
115
13
https://www.ncbi.nlm.nih.gov/pubmed/15255886
57
http://dx.doi.org/10.1038/nchembio856
Galonić et al. Two Interconverting Fe(IV) Intermediates in Aliphatic Chlorination by the
Halogenase CytC3 Nature Chemical Biology, doi: 10.1038/nchembio856, published online 14 January 2007
http://www.nature.com/naturechemicalbiology
58
http://dx.doi.org/10.1038/NChemBio.2007.9
Blodgett et al. Unusual transformations in the biosynthesis of the antibiotic phosphinothricin
tripeptide Nature Chemical Biology, doi: 10.1038/NChemBio.2007.9, published online 15 July 2007
http://www.nature.com/naturechemicalbiology
78
27
https://pubchem.ncbi.nlm.nih.gov/compound/phosphinothricin%20tripeptide
PubChem Internal Link
CID-5462314
59
http://dx.doi.org/10.1038/nchembio.266
Hsiao et al. Automatic policing of biochemical annotations using genomic correlations. Nature
Chemical Biology, doi: 10.1038/nchembio.266, published online 22 November 2009
http://www.nature.com/naturechemicalbiology
60
http://dx.doi.org/10.1038/nchembio.265
Werner et al. Ureide catabolism in Arabidopsis and Escherichia coli. Nature Chemical Biology, doi:
10.1038/nchembio.265, published online 22 November 2009 http://www.nature.com/naturechemicalbiology
61
http://dx.doi.org/10.1038/nchembio.2415
Fliegert et al. 2 -Deoxyadenosine 5 -diphosphoribose is an endogenous TRPM2 superagonist. Nature
Chemical Biology, doi: 10.1038/nchembio.2415, published online 26 June 2017
16
17
https://pubchem.ncbi.nlm.nih.gov/compound/2-Deoxyadenosine
PubChem Internal Link
multiple-CIDs
34
18
https://pubchem.ncbi.nlm.nih.gov/compound/5-diphosphoribose
PubChem Internal Link
CID-22947864
Chemical Co-Occurrences in Literature
Chemical co-occurrences in literature highlight chemicals mentioned together in scientific articles.
This may suggest an important relationship exists between the two. Please note that this content is not human
curated. It is generated by text-mining algorithms that can be fooled such that a co-occurrence may be
happenstance or a casual mention. The lists are ordered by relevancy as indicated by count of publications and
other statistics, with the most relevant mentions appearing at the top.
https://pubchemdocs.ncbi.nlm.nih.gov/knowledge-panels
83
Co-Occurrence Panel
ChemicalNeighbor
Chemical
ChemicalName_1
ChemicalName_2
SUMMARY_URL.cid
CID
CID
Chemical-Gene Co-Occurrences in Literature
Chemical-gene co-occurrences in the literature highlight chemical-'gene' pairs mentioned
together in scientific articles. Note that a co-occurring 'gene' entity is organism non-specific and
could refer to a gene, protein, or enzyme. This may suggest an important relationship exists between the two.
Please note that this content is not human curated. It is generated by text-mining algorithms that can be fooled
such that a co-occurrence may be happenstance or a casual mention. The lists are ordered by relevancy as
indicated by count of publications and other statistics, with the most relevant mentions appearing at the top.
https://pubchemdocs.ncbi.nlm.nih.gov/knowledge-panels
83
Co-Occurrence Panel
ChemicalGeneSymbolNeighbor
Gene/Protein/Enzyme
ChemicalName
GeneSymbolName
SUMMARY_URL.genesymbol
CID
GeneSymbol
Chemical-Disease Co-Occurrences in Literature
Chemical-disease co-occurrences in literature highlight chemical-disease pairs mentioned together in
scientific articles. This may suggest an important relationship exists between the two. Please note that this
content is not human curated. It is generated by text-mining algorithms that can be fooled such that a
co-occurrence may be happenstance or a casual mention. The lists are ordered by relevancy as indicated by count
of publications and other statistics, with the most relevant mentions appearing at the top.
https://pubchemdocs.ncbi.nlm.nih.gov/knowledge-panels
83
Co-Occurrence Panel
ChemicalDiseaseNeighbor
Disease
ChemicalName
DiseaseName
https://meshb.nlm.nih.gov/record/ui?ui=
CID
MeSH
Patents
A PubChem summary page displays Patent information when available for the given molecule.
https://pubchemdocs.ncbi.nlm.nih.gov/patents
Columns
Depositor-Supplied Patent Identifiers
Patent identifiers and more information provided by depositors in form of a widget.
83
patent
83
Link to all deposited patent identifiers
0
40
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/5957/xrefs/PatentID/TXT
WIPO PATENTSCOPE
Use the provided link to show patents associated with this chemical structure in WIPO's
PATENTSCOPE system.
https://patentscope.wipo.int/
104
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=ZKHQWZAMYRWXGA-KQYNXXCUSA-N
0
86
https://patentscope.wipo.int/search/en/result.jsf?inchikey=ZKHQWZAMYRWXGA-KQYNXXCUSA-N
Biomolecular Interactions and Pathways
A PubChem summary page displays biomolecular interactions and pathways information when available for
the given record.
Protein Bound 3D Structures
Experimentally resolved 3D structures that contain biomolecules bound to the small molecule. For
structures containing glycans, GlyTouCan identifiers annotated by the TCarp project of GlycoNAVI.org are
included.
69
pdb
83
https://www.ncbi.nlm.nih.gov/structure?cmd=Link&LinkName=pccompound_structure&from_uid=5957
View 1872 proteins in NCBI Structure
Ligands from Protein Bound 3D Structures
Ligands extracted from macromolecular structures.
Subsections
2
Name
Value
true
1
PDBe Ligand Code
The ligand code for this structure from the Protein Data Bank in Europe (PDBe).
67
http://www.ebi.ac.uk/pdbe-srv/pdbechem/chemicalCompound/show/ATP
ATP
PDBe Structure Code
The PDBe code for the full structure from the Protein Data Bank in Europe (PDBe) from which this
ligand's coordinates were taken.
67
http://www.ebi.ac.uk/pdbe/entry/pdb/1B0U
1B0U
PDBe Conformer
The chemical structure and experimental 3D coordinates of this ligand from the Protein Data Bank
in Europe (PDBe).
67
http://www.ebi.ac.uk/pdbe-srv/pdbechem/chemicalCompound/show/ATP
https://pubchem.ncbi.nlm.nih.gov/rest/pug_view/data/key/8188164_1
pubchem/compound-gzip-asnb
Drug-Gene Interactions
Drug-gene interactions provided by the Drug Gene Interaction Database (DGIdb)
22
collection=dgidb&view=concise_cid
Chemical-Gene Interactions
Interactions between chemical and this gene
CTD Chemical-Gene Interactions
Chemical-gene interactions provided by the Comparative Toxicogenomics Database (CTD)
20
ctdchemicalgene
21
ctdchemicalgene
DrugBank Interactions
Drug interactions with macromolecules such as targets, enzymes, transporters, and carriers
23
collection=drugbank&view=concise_cid
Pathways
Pathways that include the compound as a component.
83
collection=pathway&core=1
Biological Test Results
A PubChem substance or compound summary page displays biological test results from the PubChem BioAssay
database, if/as available, for the chemical structure currently displayed. (Note that you can embed biological
test results displays within your own web pages, for a PubChem Compound or Substance of interest, by using the
BioActivity Widget.)
https://pubchemdocs.ncbi.nlm.nih.gov/bioassays
BioAssay Results
BioActivity information showed in tabular widget.
83
bioactivity
Taxonomy
The organism(s) where the compound originated or is associated
24
https://pubchem.ncbi.nlm.nih.gov/taxonomy/511145
Escherichia coli (strain K12, MG1655)
25
WormJam Metabolites Local CSV for MetFrag | DOI:10.5281/zenodo.3403364
WormJam: A consensus C. elegans Metabolic Reconstruction and Metabolomics Community and Workshop
Series, Worm, 6:2, e1373939, DOI:10.1080/21624054.2017.1373939
collection=norman_wormjam&view=concise_cid
25
Zebrafish Pathway Metabolite MetFrag Local CSV (Beta) | DOI:10.5281/zenodo.3457553
collection=norman_zebrafish&view=concise_cid
45
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata)
| DOI:10.5281/zenodo.5794106
collection=lotus&view=concise_cid
Classification
Classification systems from MeSH, ChEBI, Kegg, etc.
https://pubchem.ncbi.nlm.nih.gov/classification
Ontologies
Ontologies
MeSH Tree
MeSH tree
84
HID
https://pubchem.ncbi.nlm.nih.gov/classification/#hid=1
1
NCI Thesaurus Tree
NCI Thesaurus (NCIt) hierarchy
https://ncithesaurus.nci.nih.gov
102
HID
https://pubchem.ncbi.nlm.nih.gov/classification/#hid=112
112
ChEBI Ontology
ChEBI Ontology tree
85
HID
https://pubchem.ncbi.nlm.nih.gov/classification/#hid=2
2
KEGG: Metabolite
KEGG : Metabolite tree
86
HID
https://pubchem.ncbi.nlm.nih.gov/classification/#hid=3
3
KEGG: ATC
KEGG : ATC tree
87
HID
https://pubchem.ncbi.nlm.nih.gov/classification/#hid=16
16
KEGG: Target-based Classification of Drugs
KEGG : Target-based Classification of Drugs tree
88
HID
https://pubchem.ncbi.nlm.nih.gov/classification/#hid=22
22
KEGG: Risk Category of Japanese OTC Drugs
KEGG : Risk Category of Japanese OTC Drugs tree
89
HID
https://pubchem.ncbi.nlm.nih.gov/classification/#hid=24
24
KEGG : Glycosides
KEGG : Glycosides tree
96
HID
https://pubchem.ncbi.nlm.nih.gov/classification/#hid=100
100
ChemIDplus
ChemIDplus tree
92
HID
https://pubchem.ncbi.nlm.nih.gov/classification/#hid=84
84
IUPHAR/BPS Guide to PHARMACOLOGY Target Classification
Protein classification from IUPHAR/BPS Guide to PHARMACOLOGY
http://guidetopharmacology.org/targets.jsp
94
HID
https://pubchem.ncbi.nlm.nih.gov/classification/#hid=92
92
ChEMBL Target Tree
Protein target tree from ChEMBL
https://www.ebi.ac.uk/chembl/target/browser
93
HID
https://pubchem.ncbi.nlm.nih.gov/classification/#hid=87
87
UN GHS Classification
The United Nations' Globally Harmonized System of Classification and Labelling of Chemicals
(GHS) provides a harmonized basis for globally uniform physical, environmental, and health and safety
information on hazardous chemical substances and mixtures.
91
HID
https://pubchem.ncbi.nlm.nih.gov/classification/#hid=83
83
EPA CPDat Classification
CPDat (Chemical and Products Database) is a database containing information mapping more than
49,000 chemicals to a set of terms categorizing their usage or function in 16,000 consumer products (e.g.
shampoo, soap) types based on what chemicals they contain.
95
HID
https://pubchem.ncbi.nlm.nih.gov/classification/#hid=99
99
NORMAN Suspect List Exchange Classification
NORMAN Suspect List Exchange Classification
97
HID
https://pubchem.ncbi.nlm.nih.gov/classification/#hid=101
101
CCSBase Classification
CCSBase Classification
98
HID
https://pubchem.ncbi.nlm.nih.gov/classification/#hid=104
104
EPA DSSTox Classification
EPA DSSTox Classification
99
HID
https://pubchem.ncbi.nlm.nih.gov/classification/#hid=105
105
LOTUS Tree
Biological and chemical tree provided by the the naturaL prOducTs occUrrence databaSe (LOTUS)
https://lotus.naturalproducts.net/
103
HID
https://pubchem.ncbi.nlm.nih.gov/classification/#hid=115
115
1
CAS Common Chemistry
56-65-5
5′-ATP
CAS Common Chemistry is an open community resource for accessing chemical information. Nearly 500,000
chemical substances from CAS REGISTRY cover areas of community interest, including common and frequently regulated
chemicals, and those relevant to high school and undergraduate chemistry classes. This chemical information,
curated by our expert scientists, is provided in alignment with our mission as a division of the American Chemical
Society.
https://commonchemistry.cas.org/detail?cas_rn=56-65-5
The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
https://creativecommons.org/licenses/by-nc/4.0/
13016394
13
ChemIDplus
0000056655
Adenosine triphosphate
ChemIDplus is a free, web search system that provides access to the structure and nomenclature
authority files used for the identification of chemical substances cited in National Library of Medicine (NLM)
databases, including the TOXNET system.
https://chem.nlm.nih.gov/chemidplus/sid/0000056655
https://www.nlm.nih.gov/copyright.html
true
762117
14
ChemIDplus
0003714601
Ara-ATP
ChemIDplus is a free, web search system that provides access to the structure and nomenclature
authority files used for the identification of chemical substances cited in National Library of Medicine (NLM)
databases, including the TOXNET system.
https://chem.nlm.nih.gov/chemidplus/sid/0003714601
https://www.nlm.nih.gov/copyright.html
true
801678
15
ChemIDplus
0011016174
Phycoerythrin
ChemIDplus is a free, web search system that provides access to the structure and nomenclature
authority files used for the identification of chemical substances cited in National Library of Medicine (NLM)
databases, including the TOXNET system.
https://chem.nlm.nih.gov/chemidplus/sid/0011016174
https://www.nlm.nih.gov/copyright.html
true
829910
16
ChemIDplus
0051963612
Adenosine triphosphate disodium trihydrate
ChemIDplus is a free, web search system that provides access to the structure and nomenclature
authority files used for the identification of chemical substances cited in National Library of Medicine (NLM)
databases, including the TOXNET system.
https://chem.nlm.nih.gov/chemidplus/sid/0051963612
https://www.nlm.nih.gov/copyright.html
true
910701
17
ChemIDplus
0126339068
Curtatoxin I
ChemIDplus is a free, web search system that provides access to the structure and nomenclature
authority files used for the identification of chemical substances cited in National Library of Medicine (NLM)
databases, including the TOXNET system.
https://chem.nlm.nih.gov/chemidplus/sid/0126339068
https://www.nlm.nih.gov/copyright.html
true
1098571
23
DrugBank
DB00171
ATP
The DrugBank database is a unique bioinformatics and cheminformatics resource that combines detailed
drug (i.e. chemical, pharmacological and pharmaceutical) data with comprehensive drug target (i.e. sequence,
structure, and pathway) information.
https://www.drugbank.ca/drugs/DB00171
Creative Common's Attribution-NonCommercial 4.0 International License
(http://creativecommons.org/licenses/by-nc/4.0/legalcode)
https://www.drugbank.ca/legal/terms_of_use
3600419
27
EPA Chemicals under the TSCA
56-65-5
Adenosine 5'-(tetrahydrogen triphosphate)
EPA Chemicals under the Toxic Substances Control Act (TSCA) collection contains information on
chemicals and their regulation under TSCA, including non-confidential content from the TSCA Chemical Substance
Inventory, Acute Exposure Guideline Levels (AEGLs), and Chemical Data Reporting.
https://www.epa.gov/chemicals-under-tsca
https://www.epa.gov/privacy/privacy-act-laws-policies-and-resources
7720174
28
EPA DSSTox
DTXSID6022559
Adenosine triphosphate
DSSTox provides a high quality public chemistry resource for supporting improved predictive toxicology.
https://comptox.epa.gov/dashboard/DTXSID6022559
https://www.epa.gov/privacy/privacy-act-laws-policies-and-resources
1150760
31
European Chemicals Agency (ECHA)
200-283-2
Adenosine 5'-triphosphate
The European Chemicals Agency (ECHA) is an agency of the European Union which is the driving force
among regulatory authorities in implementing the EU's groundbreaking chemicals legislation for the benefit of
human health and the environment as well as for innovation and competitiveness.
https://echa.europa.eu/substance-information/-/substanceinfo/100.000.258
Use of the information, documents and data from the ECHA website is subject to the terms and conditions
of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information,
documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in
part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European
Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the
material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the
following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.
https://echa.europa.eu/web/guest/legal-notice
2041421
32
European Chemicals Agency (ECHA)
631-255-1
R-Phycoerythrin
The European Chemicals Agency (ECHA) is an agency of the European Union which is the driving force
among regulatory authorities in implementing the EU's groundbreaking chemicals legislation for the benefit of
human health and the environment as well as for innovation and competitiveness.
https://echa.europa.eu/information-on-chemicals
Use of the information, documents and data from the ECHA website is subject to the terms and conditions
of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information,
documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in
part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European
Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the
material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the
following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.
https://echa.europa.eu/web/guest/legal-notice
15114305
33
European Chemicals Agency (ECHA)
686-884-4
51963-61-2
The European Chemicals Agency (ECHA) is an agency of the European Union which is the driving force
among regulatory authorities in implementing the EU's groundbreaking chemicals legislation for the benefit of
human health and the environment as well as for innovation and competitiveness.
https://echa.europa.eu/information-on-chemicals
Use of the information, documents and data from the ECHA website is subject to the terms and conditions
of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information,
documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in
part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European
Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the
material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the
following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.
https://echa.europa.eu/web/guest/legal-notice
15249104
35
Human Metabolome Database (HMDB)
HMDB0000538
Adenosine triphosphate
The Human Metabolome Database (HMDB) is a freely available electronic database containing detailed
information about small molecule metabolites found in the human body.
http://www.hmdb.ca/metabolites/HMDB0000538
HMDB is offered to the public as a freely available resource. Use and re-distribution of the data,
in whole or in part, for commercial purposes requires explicit permission of the authors and explicit
acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that
users who download significant portions of the database cite the HMDB paper in any resulting publications.
http://www.hmdb.ca/citing
2142580
2
CCSbase
CCSBASE_71C0474B6D
Adenosine 5'-triphosphate
CCSbase curates experimental collision cross section values measured on various ion mobility platforms
as a resource for the research community. CCSbase also builds prediction models for comprehensive prediction of
collision cross sections for a given molecule.
9261162
3
CCSbase
CCSBASE_E80F0D2688
Adenosine 5'-triphosphate
CCSbase curates experimental collision cross section values measured on various ion mobility platforms
as a resource for the research community. CCSbase also builds prediction models for comprehensive prediction of
collision cross sections for a given molecule.
9261614
4
CCSbase
CCSBASE_E74F6338E7
Adenosine 5'-triphosphate
CCSbase curates experimental collision cross section values measured on various ion mobility platforms
as a resource for the research community. CCSbase also builds prediction models for comprehensive prediction of
collision cross sections for a given molecule.
9263129
5
CCSbase
CCSBASE_3FDA176276
ADENOSINE TRIPHOSPHATE
CCSbase curates experimental collision cross section values measured on various ion mobility platforms
as a resource for the research community. CCSbase also builds prediction models for comprehensive prediction of
collision cross sections for a given molecule.
9263605
6
CCSbase
CCSBASE_C8445F0C05
ADENOSINE TRIPHOSPHATE
CCSbase curates experimental collision cross section values measured on various ion mobility platforms
as a resource for the research community. CCSbase also builds prediction models for comprehensive prediction of
collision cross sections for a given molecule.
9263606
7
CCSbase
CCSBASE_B2B01F3979
ADENOSINE TRIPHOSPHATE
CCSbase curates experimental collision cross section values measured on various ion mobility platforms
as a resource for the research community. CCSbase also builds prediction models for comprehensive prediction of
collision cross sections for a given molecule.
9263607
8
CCSbase
CCSBASE_A69C9E7FC5
ADENOSINE TRIPHOSPHATE
CCSbase curates experimental collision cross section values measured on various ion mobility platforms
as a resource for the research community. CCSbase also builds prediction models for comprehensive prediction of
collision cross sections for a given molecule.
9263608
9
CCSbase
CCSBASE_FC3668330D
ADENOSINE TRIPHOSPHATE
CCSbase curates experimental collision cross section values measured on various ion mobility platforms
as a resource for the research community. CCSbase also builds prediction models for comprehensive prediction of
collision cross sections for a given molecule.
9264195
10
CCSbase
CCSBASE_58D087A229
ADENOSINE TRIPHOSPHATE
CCSbase curates experimental collision cross section values measured on various ion mobility platforms
as a resource for the research community. CCSbase also builds prediction models for comprehensive prediction of
collision cross sections for a given molecule.
9264196
11
CCSbase
CCSBASE_84994E052B
ADENOSINE TRIPHOSPHATE
CCSbase curates experimental collision cross section values measured on various ion mobility platforms
as a resource for the research community. CCSbase also builds prediction models for comprehensive prediction of
collision cross sections for a given molecule.
9264197
66
NORMAN Suspect List Exchange
nrm_5957
Adenosine-5'-triphosphate
The NORMAN network enhances the exchange of information on emerging environmental substances, and
encourages the validation and harmonisation of common measurement methods and monitoring tools so that the
requirements of risk assessors and risk managers can be better met. It specifically seeks both to promote and to
benefit from the synergies between research teams from different countries in the field of emerging substances.
Data: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0
https://creativecommons.org/licenses/by/4.0/
9048044
12
ChEBI
CHEBI:OBO:5957
ATP
Chemical Entities of Biological Interest (ChEBI) is a database and ontology of molecular entities
focused on 'small' chemical compounds, that is part of the Open Biomedical Ontologies effort. The term
"molecular entity" refers to any constitutionally or isotopically distinct atom, molecule, ion, ion
pair, radical, radical ion, complex, conformer, etc., identifiable as a separately distinguishable entity.
http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15422
2461767
24
E. coli Metabolome Database (ECMDB)
ECMDB00538
The ECMDB is an expertly curated database containing extensive metabolomic data and metabolic pathway
diagrams about Escherichia coli (strain K12, MG1655).
https://ecmdb.ca/compounds/M2MDB000148
ECMDB is offered to the public as a freely available resource.
https://ecmdb.ca/citations
15352190
45
LOTUS - the natural products occurrence database
Compound::5957
LOTUS is one of the biggest and best annotated resources for natural products occurrences available
free of charge and without any restriction.
The code for LOTUS is released under the GNU General Public License v3.0.
https://lotus.nprod.net/
14983326
62
NCI Thesaurus (NCIt)
C209::Compound
NCI Thesaurus (NCIt), from the U.S. National Cancer Institute, provides reference terminology for many
NCI and other systems. It covers vocabulary for clinical care, translational and basic research, and public
information and administrative activities.
https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C209
Unless otherwise indicated, all text within NCI products is free of copyright and may be reused without
our permission. Credit the National Cancer Institute as the source.
https://www.cancer.gov/policies/copyright-reuse
14394373
18
ChemIDplus
r_5957
The toxicity data was from the legacy RTECS data set in ChemIDplus.
https://chem.nlm.nih.gov/chemidplus/sid/0000056655
https://www.nlm.nih.gov/copyright.html
true
3723997
19
ClinicalTrials.gov
cid5957
ClinicalTrials.gov is an NIH registry and results database of publicly and privately supported clinical
studies of human participants conducted around the world.
https://clinicaltrials.gov/
The ClinicalTrials.gov data carry an international copyright outside the United States and its
Territories or Possessions. Some ClinicalTrials.gov data may be subject to the copyright of third parties; you
should consult these entities for any additional terms of use.
https://clinicaltrials.gov/ct2/about-site/terms-conditions#Use
5191017
20
Comparative Toxicogenomics Database (CTD)
D000255::Compound
CTD is a robust, publicly available database that aims to advance understanding about how environmental
exposures affect human health.
https://ctdbase.org/detail.go?type=chem&acc=D000255
It is to be used only for research and educational purposes. Any reproduction or use for commercial
purpose is prohibited without the prior express written permission of NC State University.
http://ctdbase.org/about/legal.jsp
9023188
21
Comparative Toxicogenomics Database (CTD)
D010799::Compound
CTD is a robust, publicly available database that aims to advance understanding about how environmental
exposures affect human health.
https://ctdbase.org/detail.go?type=chem&acc=D010799
It is to be used only for research and educational purposes. Any reproduction or use for commercial
purpose is prohibited without the prior express written permission of NC State University.
http://ctdbase.org/about/legal.jsp
14415370
22
Drug Gene Interaction database (DGIdb)
ADENOSINE TRIPHOSPHATE
The Drug Gene Interaction Database (DGIdb, www.dgidb.org) is a web resource that consolidates disparate
data sources describing drug - gene interactions and gene druggability.
https://www.dgidb.org/drugs/ADENOSINE TRIPHOSPHATE
The data used in DGIdb is all open access and where possible made available as raw data dumps in the
downloads section.
http://www.dgidb.org/downloads
8266209
57
Nature Chemical Biology
nchembio856-comp13
Nature Chemical Biology is an international monthly journal that provides a high-visibility forum for
the publication of top-tier original research and commentary for the chemical biology community. Chemical biology
combines the scientific ideas and approaches of chemistry, biology and allied disciplines to understand and
manipulate biological systems with molecular precision.
https://pubchem.ncbi.nlm.nih.gov/substance/17424992
8532505
58
Nature Chemical Biology
NChemBio.2007.9-comp27
Nature Chemical Biology is an international monthly journal that provides a high-visibility forum for
the publication of top-tier original research and commentary for the chemical biology community. Chemical biology
combines the scientific ideas and approaches of chemistry, biology and allied disciplines to understand and
manipulate biological systems with molecular precision.
https://pubchem.ncbi.nlm.nih.gov/substance/24775915
8533012
59
Nature Chemical Biology
nchembio.266-comp10
Nature Chemical Biology is an international monthly journal that provides a high-visibility forum for
the publication of top-tier original research and commentary for the chemical biology community. Chemical biology
combines the scientific ideas and approaches of chemistry, biology and allied disciplines to understand and
manipulate biological systems with molecular precision.
https://pubchem.ncbi.nlm.nih.gov/substance/85267092
8536081
60
Nature Chemical Biology
nchembio.265-comp8
Nature Chemical Biology is an international monthly journal that provides a high-visibility forum for
the publication of top-tier original research and commentary for the chemical biology community. Chemical biology
combines the scientific ideas and approaches of chemistry, biology and allied disciplines to understand and
manipulate biological systems with molecular precision.
https://pubchem.ncbi.nlm.nih.gov/substance/85281231
8536091
61
Nature Chemical Biology
nchembio.2415-comp18
Nature Chemical Biology is an international monthly journal that provides a high-visibility forum for
the publication of top-tier original research and commentary for the chemical biology community. Chemical biology
combines the scientific ideas and approaches of chemistry, biology and allied disciplines to understand and
manipulate biological systems with molecular precision.
https://pubchem.ncbi.nlm.nih.gov/substance/336909491
8541607
25
ECI Group, LCSB, University of Luxembourg
Compound::5957
The Environmental Cheminformatics group focuses on the comprehensive identification of known and
unknown chemicals in our environment to investigate their effects on health and disease. They develop a
combination of computational and experimental methods to improve structure elucidation, including cheminformatics
approaches, primarily focused on interrogating non-target high resolution mass spectrometry data, following FAIR
and Open Science principles.
Data: CC-BY 4.0; Code: Artistic-2.0
https://creativecommons.org/licenses/by/4.0/
15051428
26
EPA Chemical and Products Database (CPDat)
18410_DTXSID6022559
Adenosine triphosphate
The US EPA Chemical and Products Database (CPDat) is a database containing information mapping more
than 49,000 chemicals to a set of terms categorizing their usage or function in 16,000 consumer products (e.g.
shampoo, soap) types based on what chemicals they contain.
https://comptox.epa.gov/dashboard/DTXSID6022559#exposure
https://www.epa.gov/privacy/privacy-act-laws-policies-and-resources
13737398
29
EU Clinical Trials Register
cid5957
The EU Clinical Trials Register contains information on interventional clinical trials on medicines
conducted in the European Union (EU), or the European Economic Area (EEA) which started after 1 May 2004.
https://www.clinicaltrialsregister.eu/
6479494
30
European Chemicals Agency (ECHA)
164330
R-Phycoerythrin
The information provided here is aggregated from the "Notified classification and labelling"
from ECHA's C&L Inventory. Read more:
https://echa.europa.eu/information-on-chemicals/cl-inventory-database
https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/164330
Use of the information, documents and data from the ECHA website is subject to the terms and conditions
of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information,
documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in
part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European
Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the
material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the
following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.
https://echa.europa.eu/web/guest/legal-notice
1901220
34
FDA/SPL Indexing Data
8L70Q75FXE
8L70Q75FXE
The UNique Ingredient Identifier (UNII) is an alphanumeric substance identifier from the joint FDA/USP
Substance Registration System (SRS).
https://www.fda.gov/ForIndustry/DataStandards/SubstanceRegistrationSystem-UniqueIngredientIdentifierUNII/
Unless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not
copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone
without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is
appreciated but not required.
https://www.fda.gov/about-fda/about-website/website-policies#linking
5808180
36
Human Metabolome Database (HMDB)
HMDB0000538_msms_438913
HMDB0000538_msms_438913
The Human Metabolome Database (HMDB) is a freely available electronic database containing detailed
information about small molecule metabolites found in the human body.
https://hmdb.ca/metabolites/HMDB0000538#spectra
HMDB is offered to the public as a freely available resource. Use and re-distribution of the data,
in whole or in part, for commercial purposes requires explicit permission of the authors and explicit
acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that
users who download significant portions of the database cite the HMDB paper in any resulting publications.
http://www.hmdb.ca/citing
15329460
37
Human Metabolome Database (HMDB)
HMDB0000538_msms_438914
HMDB0000538_msms_438914
The Human Metabolome Database (HMDB) is a freely available electronic database containing detailed
information about small molecule metabolites found in the human body.
https://hmdb.ca/metabolites/HMDB0000538#spectra
HMDB is offered to the public as a freely available resource. Use and re-distribution of the data,
in whole or in part, for commercial purposes requires explicit permission of the authors and explicit
acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that
users who download significant portions of the database cite the HMDB paper in any resulting publications.
http://www.hmdb.ca/citing
15329461
38
Human Metabolome Database (HMDB)
HMDB0000538_msms_6210
HMDB0000538_msms_6210
The Human Metabolome Database (HMDB) is a freely available electronic database containing detailed
information about small molecule metabolites found in the human body.
https://hmdb.ca/metabolites/HMDB0000538#spectra
HMDB is offered to the public as a freely available resource. Use and re-distribution of the data,
in whole or in part, for commercial purposes requires explicit permission of the authors and explicit
acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that
users who download significant portions of the database cite the HMDB paper in any resulting publications.
http://www.hmdb.ca/citing
15329462
39
Human Metabolome Database (HMDB)
HMDB0000538_msms_6211
HMDB0000538_msms_6211
The Human Metabolome Database (HMDB) is a freely available electronic database containing detailed
information about small molecule metabolites found in the human body.
https://hmdb.ca/metabolites/HMDB0000538#spectra
HMDB is offered to the public as a freely available resource. Use and re-distribution of the data,
in whole or in part, for commercial purposes requires explicit permission of the authors and explicit
acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that
users who download significant portions of the database cite the HMDB paper in any resulting publications.
http://www.hmdb.ca/citing
15329463
40
Human Metabolome Database (HMDB)
HMDB0000538_msms_6212
HMDB0000538_msms_6212
The Human Metabolome Database (HMDB) is a freely available electronic database containing detailed
information about small molecule metabolites found in the human body.
https://hmdb.ca/metabolites/HMDB0000538#spectra
HMDB is offered to the public as a freely available resource. Use and re-distribution of the data,
in whole or in part, for commercial purposes requires explicit permission of the authors and explicit
acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that
users who download significant portions of the database cite the HMDB paper in any resulting publications.
http://www.hmdb.ca/citing
15329464
64
NIST Mass Spectrometry Data Center
MS-MS #1 for ZKHQWZAMYRWXGA-KQYNXXCUSA-N
Adenosine 5'-triphosphate
The NIST Mass Spectrometry Data Center, a Group in the Biomolecular Measurement Division (BMD),
develops evaluated mass spectral libraries and provides related software tools. These products are intended to
assist compound identification by providing reference mass spectra for GC/MS (by electron ionization) and LC-MS/MS
(by tandem mass spectrometry) as well as gas phase retention indices for GC.
http://www.nist.gov/srd/nist1a.cfm
https://www.nist.gov/srd/public-law
282399
65
NIST Mass Spectrometry Data Center
MS-MS #2 for ZKHQWZAMYRWXGA-KQYNXXCUSA-N
Adenosine 5'-triphosphate
The NIST Mass Spectrometry Data Center, a Group in the Biomolecular Measurement Division (BMD),
develops evaluated mass spectral libraries and provides related software tools. These products are intended to
assist compound identification by providing reference mass spectra for GC/MS (by electron ionization) and LC-MS/MS
(by tandem mass spectrometry) as well as gas phase retention indices for GC.
http://www.nist.gov/srd/nist1a.cfm
https://www.nist.gov/srd/public-law
287863
41
Human Metabolome Database (HMDB)
HMDB0000538_nmr_one_1237
HMDB0000538_nmr_one_1237
The Human Metabolome Database (HMDB) is a freely available electronic database containing detailed
information about small molecule metabolites found in the human body.
https://hmdb.ca/metabolites/HMDB0000538#spectra
HMDB is offered to the public as a freely available resource. Use and re-distribution of the data,
in whole or in part, for commercial purposes requires explicit permission of the authors and explicit
acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that
users who download significant portions of the database cite the HMDB paper in any resulting publications.
http://www.hmdb.ca/citing
15338048
43
Human Metabolome Database (HMDB)
HMDB0000538_nmr_one_166502
HMDB0000538_nmr_one_166502
The Human Metabolome Database (HMDB) is a freely available electronic database containing detailed
information about small molecule metabolites found in the human body.
https://hmdb.ca/metabolites/HMDB0000538#spectra
HMDB is offered to the public as a freely available resource. Use and re-distribution of the data,
in whole or in part, for commercial purposes requires explicit permission of the authors and explicit
acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that
users who download significant portions of the database cite the HMDB paper in any resulting publications.
http://www.hmdb.ca/citing
15338050
70
SpectraBase
3knBILqMnpA
ADENOSINE 5'-(TETRAHYDROGEN TRIPHOSPHATE)
Wiley Science Solutions (https://sciencesolutions.wiley.com) is a leading publisher of spectral
databases and KnowItAll spectroscopy software. SpectraBase provides fast text access to hundreds of thousands of
NMR, IR, Raman, UV-Vis, and mass spectra.
https://spectrabase.com/spectrum/3knBILqMnpA
4831188
73
SpectraBase
GL50vYZfO53
ATP;ADENOSINE-TRIPHOSPHATE;REFERENCE-22
Wiley Science Solutions (https://sciencesolutions.wiley.com) is a leading publisher of spectral
databases and KnowItAll spectroscopy software. SpectraBase provides fast text access to hundreds of thousands of
NMR, IR, Raman, UV-Vis, and mass spectra.
https://spectrabase.com/spectrum/GL50vYZfO53
4831191
42
Human Metabolome Database (HMDB)
HMDB0000538_nmr_one_1411
HMDB0000538_nmr_one_1411
The Human Metabolome Database (HMDB) is a freely available electronic database containing detailed
information about small molecule metabolites found in the human body.
https://hmdb.ca/metabolites/HMDB0000538#spectra
HMDB is offered to the public as a freely available resource. Use and re-distribution of the data,
in whole or in part, for commercial purposes requires explicit permission of the authors and explicit
acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that
users who download significant portions of the database cite the HMDB paper in any resulting publications.
http://www.hmdb.ca/citing
15338049
44
Human Metabolome Database (HMDB)
HMDB0000538_nmr_two_1355
HMDB0000538_nmr_two_1355
The Human Metabolome Database (HMDB) is a freely available electronic database containing detailed
information about small molecule metabolites found in the human body.
https://hmdb.ca/metabolites/HMDB0000538#spectra
HMDB is offered to the public as a freely available resource. Use and re-distribution of the data,
in whole or in part, for commercial purposes requires explicit permission of the authors and explicit
acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that
users who download significant portions of the database cite the HMDB paper in any resulting publications.
http://www.hmdb.ca/citing
15338051
46
MassBank Europe
ZKHQWZAMYRWXGA-KQYNXXCUSA-N_1
Adenosine 5'-triphosphate
MassBank Europe (MassBank.EU) was created in 2011 as an open access database of mass spectra of
emerging substances to support identification of unknown substances within the NORMAN Network
(https://www.norman-network.com/). MassBank.EU is the partner project of MassBank.JP, hosted at the Helmholtz
Centre for Environmental Research (UFZ) Leipzig and jointly maintained by UFZ, LCSB (University of Luxembourg) and
IPB Halle.
https://massbank.eu/MassBank/Result.jsp?inchikey=ZKHQWZAMYRWXGA-KQYNXXCUSA-N
https://github.com/MassBank/MassBank-web/blob/master/LICENSE
13672363
47
MassBank Europe
ZKHQWZAMYRWXGA-KQYNXXCUSA-N_2
Adenosine 5'-triphosphate
MassBank Europe (MassBank.EU) was created in 2011 as an open access database of mass spectra of
emerging substances to support identification of unknown substances within the NORMAN Network
(https://www.norman-network.com/). MassBank.EU is the partner project of MassBank.JP, hosted at the Helmholtz
Centre for Environmental Research (UFZ) Leipzig and jointly maintained by UFZ, LCSB (University of Luxembourg) and
IPB Halle.
https://massbank.eu/MassBank/Result.jsp?inchikey=ZKHQWZAMYRWXGA-KQYNXXCUSA-N
https://github.com/MassBank/MassBank-web/blob/master/LICENSE
13672364
48
MassBank Europe
ZKHQWZAMYRWXGA-KQYNXXCUSA-N_3
Adenosine 5'-triphosphate
MassBank Europe (MassBank.EU) was created in 2011 as an open access database of mass spectra of
emerging substances to support identification of unknown substances within the NORMAN Network
(https://www.norman-network.com/). MassBank.EU is the partner project of MassBank.JP, hosted at the Helmholtz
Centre for Environmental Research (UFZ) Leipzig and jointly maintained by UFZ, LCSB (University of Luxembourg) and
IPB Halle.
https://massbank.eu/MassBank/Result.jsp?inchikey=ZKHQWZAMYRWXGA-KQYNXXCUSA-N
https://github.com/MassBank/MassBank-web/blob/master/LICENSE
13672365
49
MassBank of North America (MoNA)
MCH00018
Adenosine 5'-triphosphate
MassBank of North America (MoNA) is a metadata-centric, auto-curating repository designed for efficient
storage and querying of mass spectral records. There are total 12 MS data records(12 experimental records) for
this compound, click the link above to see all spectral information at MoNA website.
https://mona.fiehnlab.ucdavis.edu/spectra/browse?query=compound.metaData%3Dq%3D%27name%3D%3D%22InChIKey%22%20and%20value%3D%3D%22ZKHQWZAMYRWXGA-KQYNXXCUSA-N%22%27
The content of the MoNA database is licensed under CC BY 4.0.
https://mona.fiehnlab.ucdavis.edu/documentation/license
3450005
50
MassBank of North America (MoNA)
MCH00019
Adenosine 5'-triphosphate
MassBank of North America (MoNA) is a metadata-centric, auto-curating repository designed for efficient
storage and querying of mass spectral records. There are total 12 MS data records(12 experimental records) for
this compound, click the link above to see all spectral information at MoNA website.
https://mona.fiehnlab.ucdavis.edu/spectra/browse?query=compound.metaData%3Dq%3D%27name%3D%3D%22InChIKey%22%20and%20value%3D%3D%22ZKHQWZAMYRWXGA-KQYNXXCUSA-N%22%27
The content of the MoNA database is licensed under CC BY 4.0.
https://mona.fiehnlab.ucdavis.edu/documentation/license
3450006
51
MassBank of North America (MoNA)
MCH00020
Adenosine 5'-triphosphate
MassBank of North America (MoNA) is a metadata-centric, auto-curating repository designed for efficient
storage and querying of mass spectral records. There are total 12 MS data records(12 experimental records) for
this compound, click the link above to see all spectral information at MoNA website.
https://mona.fiehnlab.ucdavis.edu/spectra/browse?query=compound.metaData%3Dq%3D%27name%3D%3D%22InChIKey%22%20and%20value%3D%3D%22ZKHQWZAMYRWXGA-KQYNXXCUSA-N%22%27
The content of the MoNA database is licensed under CC BY 4.0.
https://mona.fiehnlab.ucdavis.edu/documentation/license
3450007
54
MassBank of North America (MoNA)
EMBL-MCF_spec365637
Adenosine triphosphate
MassBank of North America (MoNA) is a metadata-centric, auto-curating repository designed for efficient
storage and querying of mass spectral records. There are total 12 MS data records(12 experimental records) for
this compound, click the link above to see all spectral information at MoNA website.
https://mona.fiehnlab.ucdavis.edu/spectra/browse?query=compound.metaData%3Dq%3D%27name%3D%3D%22InChIKey%22%20and%20value%3D%3D%22ZKHQWZAMYRWXGA-KQYNXXCUSA-N%22%27
The content of the MoNA database is licensed under CC BY 4.0.
https://mona.fiehnlab.ucdavis.edu/documentation/license
9287222
55
MassBank of North America (MoNA)
MoNA024007
ADENOSINE TRIPHOSPHATE
MassBank of North America (MoNA) is a metadata-centric, auto-curating repository designed for efficient
storage and querying of mass spectral records. There are total 12 MS data records(12 experimental records) for
this compound, click the link above to see all spectral information at MoNA website.
https://mona.fiehnlab.ucdavis.edu/spectra/browse?query=compound.metaData%3Dq%3D%27name%3D%3D%22InChIKey%22%20and%20value%3D%3D%22ZKHQWZAMYRWXGA-KQYNXXCUSA-N%22%27
The content of the MoNA database is licensed under CC BY 4.0.
https://mona.fiehnlab.ucdavis.edu/documentation/license
12649937
52
MassBank of North America (MoNA)
CCMSLIB00005464607
ADENOSINE TRIPHOSPHATE
MassBank of North America (MoNA) is a metadata-centric, auto-curating repository designed for efficient
storage and querying of mass spectral records. There are total 12 MS data records(12 experimental records) for
this compound, click the link above to see all spectral information at MoNA website.
https://mona.fiehnlab.ucdavis.edu/spectra/browse?query=compound.metaData%3Dq%3D%27name%3D%3D%22InChIKey%22%20and%20value%3D%3D%22ZKHQWZAMYRWXGA-KQYNXXCUSA-N%22%27
The content of the MoNA database is licensed under CC BY 4.0.
https://mona.fiehnlab.ucdavis.edu/documentation/license
9009931
53
MassBank of North America (MoNA)
CCMSLIB00005464506
ADENOSINE TRIPHOSPHATE
MassBank of North America (MoNA) is a metadata-centric, auto-curating repository designed for efficient
storage and querying of mass spectral records. There are total 12 MS data records(12 experimental records) for
this compound, click the link above to see all spectral information at MoNA website.
https://mona.fiehnlab.ucdavis.edu/spectra/browse?query=compound.metaData%3Dq%3D%27name%3D%3D%22InChIKey%22%20and%20value%3D%3D%22ZKHQWZAMYRWXGA-KQYNXXCUSA-N%22%27
The content of the MoNA database is licensed under CC BY 4.0.
https://mona.fiehnlab.ucdavis.edu/documentation/license
9011342
56
National Drug Code (NDC) Directory
s_ADENOSINE TRIPHOSPHATE
ADENOSINE TRIPHOSPHATE
The National Drug Code (NDC) is a unique, three-segment number that serves as FDA's identifier for
drugs. The NDC Directory contains information on active and certified finished and unfinished drugs submitted to
FDA.
https://www.fda.gov/drugs/drug-approvals-and-databases/national-drug-code-directory
Unless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not
copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone
without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is
appreciated but not required.
https://www.fda.gov/about-fda/about-website/website-policies#linking
15089406
63
NIPH Clinical Trials Search of Japan
cid5957
NIPH Clinical Trials Search of Japan allows one to search clinical research (trials) from the
registries of three institutions; the University Hospital Medical Information Network Center (UMIN-CTR), the Japan
Pharmaceutical Information Center (JAPIC), and the Japan Medical Association Center for Clinical Trials.
https://rctportal.niph.go.jp/en/
6486968
67
Protein Data Bank in Europe (PDBe)
ATP
The Protein Data Bank in Europe (PDBe) manages the PDB with its wwPDB partners and provides a
high-quality, up-to-date and integrated resource of macromolecular structures to support basic and applied
research and education across the sciences.
http://www.ebi.ac.uk/pdbe-srv/pdbechem/chemicalCompound/show/ATP
8188164
68
PubChem
covid19_l_7334
https://pubchem.ncbi.nlm.nih.gov
13614262
69
RCSB Protein Data Bank (RCSB PDB)
5957
The RCSB Protein Data Bank (PDB) contains crystallographic data defining 3D shapes of proteins, nucleic
acids, and complex assemblies that helps students and researchers understand all aspects of biomedicine and
agriculture, from protein synthesis to health and disease.
https://www.rcsb.org/
Data files contained in the PDB archive (ftp://ftp.wwpdb.org) are free of all copyright restrictions
and made fully and freely available for both non-commercial and commercial use. Users of the data should attribute
the original authors of that structural data.
https://www.rcsb.org/pages/policies
13153706
71
SpectraBase
579kfBYbjXq
ADENOSINE-5'-O-TRIPHOSPHATE
Wiley Science Solutions (https://sciencesolutions.wiley.com) is a leading publisher of spectral
databases and KnowItAll spectroscopy software. SpectraBase provides fast text access to hundreds of thousands of
NMR, IR, Raman, UV-Vis, and mass spectra.
https://spectrabase.com/spectrum/579kfBYbjXq
4831189
72
SpectraBase
Fdq0aZTJYur
ALPHA-ADENOSINE-TRIPHOSPHATE;ALPHA-ATP
Wiley Science Solutions (https://sciencesolutions.wiley.com) is a leading publisher of spectral
databases and KnowItAll spectroscopy software. SpectraBase provides fast text access to hundreds of thousands of
NMR, IR, Raman, UV-Vis, and mass spectra.
https://spectrabase.com/spectrum/Fdq0aZTJYur
4831190
74
Springer Nature
31063046-973815140
Literature references related to scientific contents from Springer Nature journals and books. Read
more: https://link.springer.com/
3849861
75
Springer Nature
31063046-973799875
Literature references related to scientific contents from Springer Nature journals and books. Read
more: https://link.springer.com/
3854774
76
Springer Nature
31063070-367909373
Literature references related to scientific contents from Springer Nature journals and books.
https://link.springer.com/
https://pubchem.ncbi.nlm.nih.gov/substance/341329284
3999240
77
Thieme Chemistry
31063046-973799941
Literature references related to scientific contents from Thieme journals and books. Read more:
http://www.thieme-chemistry.com
The Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless
otherwise stated.
https://creativecommons.org/licenses/by-nc-nd/4.0/
5692275
78
Thieme Chemistry
31063046-973815795
Literature references related to scientific contents from Thieme journals and books. Read more:
http://www.thieme-chemistry.com
The Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless
otherwise stated.
https://creativecommons.org/licenses/by-nc-nd/4.0/
5692276
79
Wikidata
Q80863
Adenosine_triphosphate
Link to the compound information in Wikidata.
https://www.wikidata.org/wiki/Q80863
CCZero
https://creativecommons.org/publicdomain/zero/1.0/
16288654
80
Wikipedia
wdQ80863
Adenosine_triphosphate
Link to the compound information in Wikipedia.
https://en.wikipedia.org/wiki/Adenosine_triphosphate
17358372
81
Wiley
120287
Literature references related to scientific contents from Wiley. Read more:
https://onlinelibrary.wiley.com/
https://pubchem.ncbi.nlm.nih.gov/substance/?source=wiley&sourceid=120287
8300600
82
Medical Subject Headings (MeSH)
68000255
Adenosine Triphosphate
MeSH (Medical Subject Headings) is the U.S. National Library of Medicine's controlled vocabulary
thesaurus used for indexing articles for PubMed.
https://www.ncbi.nlm.nih.gov/mesh/68000255
Works produced by the U.S. government are not subject to copyright protection in the United States. Any
such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without
permission in the U.S.
https://www.nlm.nih.gov/copyright.html
83
PubChem
PubChem
Data deposited in or computed by PubChem
https://pubchem.ncbi.nlm.nih.gov
84
Medical Subject Headings (MeSH)
DescTree
MeSH Tree
MeSH (Medical Subject Headings) is the NLM controlled vocabulary thesaurus used for indexing articles
for PubMed.
http://www.nlm.nih.gov/mesh/meshhome.html
Works produced by the U.S. government are not subject to copyright protection in the United States. Any
such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without
permission in the U.S.
https://www.nlm.nih.gov/copyright.html
85
ChEBI
OBO
ChEBI Ontology
The ChEBI Ontology is a structured classification of the entities contained within ChEBI.
http://www.ebi.ac.uk/chebi/userManualForward.do#ChEBI%20Ontology
86
KEGG
br08001
Compounds with biological roles
KEGG is an encyclopedia of genes and genomes. Assigning functional meanings to genes and genomes both
at the molecular and higher levels is the primary objective of the KEGG database project.
http://www.genome.jp/kegg-bin/get_htext?br08001.keg
Academic users may freely use the KEGG website. Non-academic use of KEGG generally requires a
commercial license
https://www.kegg.jp/kegg/legal.html
87
KEGG
br08303
Anatomical Therapeutic Chemical (ATC) classification
KEGG is an encyclopedia of genes and genomes. Assigning functional meanings to genes and genomes both
at the molecular and higher levels is the primary objective of the KEGG database project.
http://www.genome.jp/kegg-bin/get_htext?br08303.keg
Academic users may freely use the KEGG website. Non-academic use of KEGG generally requires a
commercial license
https://www.kegg.jp/kegg/legal.html
88
KEGG
br08310
Target-based classification of drugs
KEGG is an encyclopedia of genes and genomes. Assigning functional meanings to genes and genomes both
at the molecular and higher levels is the primary objective of the KEGG database project.
http://www.genome.jp/kegg-bin/get_htext?br08310.keg
Academic users may freely use the KEGG website. Non-academic use of KEGG generally requires a
commercial license
https://www.kegg.jp/kegg/legal.html
89
KEGG
br08312
Risk category of Japanese OTC drugs
KEGG is an encyclopedia of genes and genomes. Assigning functional meanings to genes and genomes both
at the molecular and higher levels is the primary objective of the KEGG database project.
http://www.genome.jp/kegg-bin/get_htext?br08312.keg
Academic users may freely use the KEGG website. Non-academic use of KEGG generally requires a
commercial license
https://www.kegg.jp/kegg/legal.html
91
UN Globally Harmonized System of Classification and Labelling of Chemicals (GHS)
UN_GHS_tree
GHS Classification Tree
The United Nations' Globally Harmonized System of Classification and Labeling of Chemicals (GHS)
provides a harmonized basis for globally uniform physical, environmental, and health and safety information on
hazardous chemical substances and mixtures. It sets up criteria for the classification of chemicals for
physical-chemical, health, and environmental hazards of chemical substances and mixtures and sets up standardized
hazard information to facilitate global trade of chemicals. Please note that obsolete codes are added in this
classification for completeness purposes, as they are still in use. Any obsolete codes are annotated as such.
http://www.unece.org/trans/danger/publi/ghs/ghs_welcome_e.html
92
ChemIDplus
ChemIDplus_tree
ChemIDplus Chemical Information Classification
ChemIDplus is a TOXNET (TOXicology Data NETwork) databases that contain chemicals and drugs related
information. It is managed by the Toxicology and Environmental Health Information Program (TEHIP) in the Division
of Specialized Information Services (SIS) of the National Library of Medicine (NLM).
https://chem.nlm.nih.gov/chemidplus/
https://www.nlm.nih.gov/copyright.html
true
93
ChEMBL
Target Tree
ChEMBL Protein Target Tree
The ChEMBL Protein Target Tree is a structured classification of the protein target entities contained
with the ChEMBL resource release version 30.
https://www.ebi.ac.uk/chembl/g/#browse/targets
Access to the web interface of ChEMBL is made under the EBI's Terms of Use
(http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons
Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
http://www.ebi.ac.uk/Information/termsofuse.html
94
IUPHAR/BPS Guide to PHARMACOLOGY
Target Classification
Guide to Pharmacology Target Classification
An expert-driven guide to pharmacological targets and the substances that act on them
https://www.guidetopharmacology.org/targets.jsp
The Guide to PHARMACOLOGY database is licensed under the Open Data Commons Open Database License (ODbL)
https://opendatacommons.org/licenses/odbl/. Its contents are licensed under a Creative Commons
Attribution-ShareAlike 4.0 International License (http://creativecommons.org/licenses/by-sa/4.0/)
https://www.guidetopharmacology.org/about.jsp#license
95
EPA Chemical and Products Database (CPDat)
cpdat_tree
EPA CPDat Classification
CPDat (Chemical and Products Database) is a database containing information mapping more than 49,000
chemicals to a set of terms categorizing their usage or function in 16,000 consumer products. Ref: The Chemical
and Products Database, a resource for exposure-relevant data on chemicals in consumer products, Scientific Data,
volume 5, Article number: 180125 (2018), DOI:10.1038/sdata.2018.125
https://www.epa.gov/chemical-research/chemical-and-products-database-cpdat
https://www.epa.gov/privacy/privacy-act-laws-policies-and-resources
96
KEGG
br08021
Glycosides
KEGG is an encyclopedia of genes and genomes. Assigning functional meanings to genes and genomes both
at the molecular and higher levels is the primary objective of the KEGG database project.
http://www.genome.jp/kegg-bin/get_htext?br08021.keg
Academic users may freely use the KEGG website. Non-academic use of KEGG generally requires a
commercial license
https://www.kegg.jp/kegg/legal.html
97
NORMAN Suspect List Exchange
norman_sle_tree
NORMAN Suspect List Exchange Classification
The NORMAN Suspect List Exchange (NORMAN-SLE) is a central access point for NORMAN members (and others)
to find suspect lists relevant for their environmental monitoring questions.<br>Update: 05/31/22 11:29:15
https://www.norman-network.com/nds/SLE/
Data: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0
https://creativecommons.org/licenses/by/4.0/
98
CCSbase
ccsbase_tree
CCSbase Classification
CCSbase is an integrated platform consisting of a comprehensive database of Collision Cross Section
(CCS) measurements taken from a variety of sources and a high-quality and high-throughput CCS prediction model
trained with this database using machine learning.
https://ccsbase.net/
99
EPA DSSTox
dsstoxlist_tree
CompTox Chemicals Dashboard Chemical Lists
This classification lists the chemical categories from the EPA CompTox Chemicals
Dashboard.<br>Update: 04/28/22 12:53:01
https://comptox.epa.gov/dashboard/chemical-lists/
https://www.epa.gov/privacy/privacy-act-laws-policies-and-resources
102
NCI Thesaurus (NCIt)
NCIt
NCI Thesaurus Tree
The NCI Thesaurus (NCIt) provides reference terminology for many NCI and other systems. It covers
vocabulary for clinical care, translational and basic research, and public information and administrative
activities.
https://ncit.nci.nih.gov
Unless otherwise indicated, all text within NCI products is free of copyright and may be reused without
our permission. Credit the National Cancer Institute as the source.
https://www.cancer.gov/policies/copyright-reuse
103
LOTUS - the natural products occurrence database
biochem
LOTUS Tree
Biological and chemical tree provided by the LOTUS (naturaL products occurrence database)
https://lotus.naturalproducts.net/
The code for LOTUS is released under the GNU General Public License v3.0.
https://lotus.nprod.net/
104
PATENTSCOPE (WIPO)
SID 403397360
The PATENTSCOPE database from WIPO includes patent and chemical structure search (with a free account)
that gives access to millions of patent documents. The World Intellectual Property Organisation (WIPO) is a
specialized United Nations (UN) agency headquartered in Geneva (Switzerland). Our mission is to lead the
development of a balanced and effective international Intellectual Property (IP) system that enables innovation
and creativity for the benefit of all. We help governments, businesses and society realize the benefits of
Intellectual Property and are notably a world reference source for IP information.
https://pubchem.ncbi.nlm.nih.gov/substance/403397360
105