CID
128861
Cyanidin
Structures
Structure depictions and information for 2D, 3D, and crystal related
2D Structure
A two-dimensional representation of the compound
true
57
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
57
Cyanidin
128861
Names and Identifiers
Record identifiers, synonyms, chemical names, descriptors, etc.
Record Description
Summary Information
true
true
3
Record Description
Ontology Summary
Cyanidin cation is an anthocyanidin cation that is flavylium substituted at positions 3, 3', 4', 5 and 7 by hydroxy groups. It has a role as a metabolite, a neuroprotective agent and an antioxidant. It is a conjugate acid of a cyanidin(1-).
0
8
https://pubchem.ncbi.nlm.nih.gov/compound/Cyanidin
PubChem Internal Link
CID-128861
51
9
https://pubchem.ncbi.nlm.nih.gov/compound/flavylium
PubChem Internal Link
CID-145858
108
7
https://pubchem.ncbi.nlm.nih.gov/compound/hydroxy
PubChem Internal Link
CID-136114911
227
8
https://pubchem.ncbi.nlm.nih.gov/compound/cyanidin
PubChem Internal Link
CID-128861
12
Cyanidin is a natural product found in Salix candida, Eleocharis dulcis, and other organisms with data available.
39
13
https://pubchem.ncbi.nlm.nih.gov/taxonomy/1087216#section=Natural-Products
54
17
https://pubchem.ncbi.nlm.nih.gov/taxonomy/110284#section=Natural-Products
77
15
#section=Taxonomy
0
8
https://pubchem.ncbi.nlm.nih.gov/compound/Cyanidin
PubChem Internal Link
CID-128861
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
57
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
2-(3,4-dihydroxyphenyl)chromenylium-3,5,7-triol
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
57
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1
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
57
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
VEVZSMAEJFVWIL-UHFFFAOYSA-O
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
57
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)
C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O)O
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
57
Computed by PubChem 2.1 (PubChem release 2021.05.07)
C15H11O6+
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=13306-05-3
13306-05-3
4
13306-05-3
7
13306-05-3
8
528-58-5
10
13306-05-3
Related CAS
The CAS registry number(s) in this section refer(s) to related chemicals - like parents, other salt forms, etc.
4
528-58-5 (chloride)
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
8
https://echa.europa.eu/substance-information/-/substanceinfo/100.007.672
208-438-6
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/
9
UNII
7732ZHU564
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/
7
https://comptox.epa.gov/dashboard/chemical/details/DTXSID10157933
DTXSID10157933
Wikipedia
Links to Wikipedia for this record.
56
https://en.wikipedia.org/wiki/Cyanidin
Cyanidin
Wikidata
Wikidata entity identifier for the given compound.
https://www.wikidata.org/w/index.php?title=Special:WhatLinksHere/Property:P662
55
https://www.wikidata.org/wiki/Q417606
Q417606
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
58
1-benzopyrylium, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-, chloride
1-benzopyrylium, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-, chloride (1:1)
2-(3,4-dihydroxyphenyl) chromenylium-3,5,7-triol
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-1-benzopyrylium chloride
3,3',4',5,7-pentahydroxy-2-phenylbenzopyrylium chloride
3,5,7,3',4'-pentahydroxyflavylium
cyanidin
cyanidin cation
cyanidin chloride
cyanidin ion
cyanidine
cyanidol
cyanidol chloride
flavylium, 3,3',4',5,7-pentahydroxy-
flavylium, 3,3',4',5,7-pentahydroxy-, chloride
IdB 1027
IdB-1027
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
57
Cyanidin
13306-05-3
cyanidin cation
Cyanidol chloride
Cyanidol
2-(3,4-dihydroxyphenyl)chromenylium-3,5,7-triol
3,5,7,3',4'-Pentahydroxyflavylium
UNII-7732ZHU564
CHEMBL404515
2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-1-Benzopyrylium
CHEBI:27843
3,3',4',5,7-pentahydroxyflavylium
7732ZHU564
3,3',4',5,7-Pentahydroxy-2-phenylbenzopyrylium chloride
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromenylium
2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-1-benzopyrylium chloride
3,3',4',5,7-Pentahydroxyflavylium chloride
3,3',4,5,7-Pentahydroxyflavylium chloride
Flavylium, 3,3',4',5,7-pentahydroxy-
cyanidin(1+)
SCHEMBL20799
NIOSH/LK9820000
DTXSID10157933
1-Benzopyrylium, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-
ZINC3775158
BDBM50241503
LMPK12010002
3,3'',4'',5,7-pentahydroxyflavylium
3,3',4',5,7-Pentahydroxyflavyliumchlorid
LK98200000
3,5,7,3'''',4''''-Pentahydroxyflavylium
3,3',4',5,7-Pentahydroxyflavylium acid anion
C05905
S00118
3 3' 4' 5 7-pentahydroxy flavylium chloride
chlorure de 3,3',4',5,7-pentahydroxyflavylium
Q417606
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromenium
Flavylium, 3,3',4',5,7-pentahydroxy-, acid anion
Benzopyrylium, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-, acid anion
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
57
Cyanidine
Cyanidin chloride
cyanidin ion
Cyanidin (Cation)
Idb 1027
D0V3PG
AC1L2UL2
CHEMBL511367
IdB-1027
VEVZSMAEJFVWIL-UHFFFAOYSA-O
C15H11O6
CID128861
ACN-037283
C15-H11-O6
AJ-45568
SC-81275
SC-99010
3207B
NS00002029
C017154
Flavylium, 3,3',4',5,7-pentahydroxy-, chloride
2-(3,4-dihydroxyphenyl) chromenylium-3,5,7-triol
528-58-5
1-Benzopyrylium, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-, chloride
1-benzopyrylium, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-, chloride (1:1)
InChI=1/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+
Create Date
Date the compound record was initially added to PubChem
true
true
57
2005-06-24
Modify Date
Date this record was last updated in PubChem
true
true
57
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
57
Computed by PubChem 2.1 (PubChem release 2021.05.07)
287.24
g/mol
Hydrogen Bond Donor Count
The number of hydrogen bond donors in the structure.
57
Computed by Cactvs <IP_ADDRESS> (PubChem release 2021.05.07)
5
Hydrogen Bond Acceptor Count
The number of hydrogen bond acceptors in the structure.
57
Computed by Cactvs <IP_ADDRESS> (PubChem release 2021.05.07)
5
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.
57
Computed by Cactvs <IP_ADDRESS> (PubChem release 2021.05.07)
1
Exact Mass
The exact mass of an isotopic species is obtained by summing the masses of the individual isotopes of the molecule.
57
Computed by PubChem 2.1 (PubChem release 2021.05.07)
287.05556307
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.
57
Computed by PubChem 2.1 (PubChem release 2021.05.07)
287.05556307
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.
57
Computed by Cactvs <IP_ADDRESS> (PubChem release 2021.05.07)
102
Å²
Heavy Atom Count
A heavy atom is defined as any atom except hydrogen in a chemical structure.
57
Computed by PubChem
21
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.
57
Computed by PubChem
1
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.
57
Computed by Cactvs <IP_ADDRESS> (PubChem release 2021.05.07)
364
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.
57
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.
57
Computed by PubChem
0
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.
57
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.
57
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.
57
Computed by PubChem
0
Covalently-Bonded Unit Count
The number of separate chemical structures not connected by covalent bonds.
57
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.
57
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
10
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.
10
>300°C
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.rsc.org/en/content/articlelanding/2017/sc/c7sc03464d
168.33 Å² [M]+ [CCS Type: DT, Method: stepped-field]
13
1
Superscript
49
S50 | CCSCOMPEND | The Unified Collision Cross Section (CCS) Compendium | DOI:10.5281/zenodo.2658162
167.1 Å² [M*]+
13
1
Superscript
Spectral Information
Spectral data for chemical compounds
1D NMR Spectra
1D NMR Spectra data or Linking.
ThisSection
2
Name
Value
2
48
1D NMR Spectra
NMRShiftDB Link
0
15
http://nmrshiftdb.nmr.uni-koeln.de/portal/js_pane/P-Results/nmrshiftdbaction/showDetailsFromHome/molNumber/20051774
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
53
Copyright
Copyright © 2016-2021 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
53
Thumbnail
https://spectrabase.com/spectrum/1NQUsIFsotO
https://pubchem.ncbi.nlm.nih.gov/rest/pug_view/data/key/4521629_1
image/png
54
Copyright
Copyright © 2016-2021 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
54
Thumbnail
https://spectrabase.com/spectrum/CFHX1eeYFDW
https://pubchem.ncbi.nlm.nih.gov/rest/pug_view/data/key/4521630_1
image/png
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
LC-MS
Linking to LC-MS spectrum.
ThisSection
2
Name
Value
2
13
Accession ID
https://massbank.eu/MassBank/RecordDisplay?id=PR020007
PR020007
13
Authors
Tohge T, Plant Science Center, RIKEN.
13
Instrument
UPLC Q-Tof Premier, Waters
13
Instrument Type
LC-ESI-QTOF
13
MS Level
MS
13
Ionization Mode
POSITIVE
13
Ionization
ESI
13
Collision Energy
5.0 V
13
Column Name
ACQUITY UPLC BEH C18 2.1 by 100 mm (Waters, Milford, MA,USA)
13
Retention Time
9.25 min
13
Top 5 Peaks
287.0549 999
288.0612 146
289.0526 27
13
SPLASH
https://massbank.eu/MassBank/Result.jsp?splash=splash10-000i-0090000000-362b4da390047ac38dff
splash10-000i-0090000000-362b4da390047ac38dff
13
Thumbnail
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=287.0549:999,288.0612:146,289.0526:27,
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=287.0549:999,288.0612:146,289.0526:27,
image/svg
13
License
CC BY-SA
14
Accession ID
https://massbank.eu/MassBank/RecordDisplay?id=PR040005
PR040005
14
Authors
Matsuda F, Plant Science Center, RIKEN.
14
Instrument
UPLC Q-Tof Premier, Waters
14
Instrument Type
LC-ESI-QTOF
14
MS Level
MS2
14
Ionization Mode
POSITIVE
14
Ionization
ESI
14
Collision Energy
30 eV
14
Top 5 Peaks
287.0556 999
137.0221 956
213.0553 843
121.026 354
109.0247 349
14
SPLASH
https://massbank.eu/MassBank/Result.jsp?splash=splash10-000i-0950000000-df624e2221e4b43a57e5
splash10-000i-0950000000-df624e2221e4b43a57e5
14
Thumbnail
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=287.0556:999,137.0221:956,213.0553:843,121.026:354,109.0247:349
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=287.0556:999,137.0221:956,213.0553:843,121.026:354,109.0247:349
image/svg
14
License
CC BY-SA
15
Accession ID
https://massbank.eu/MassBank/RecordDisplay?id=PR040006
PR040006
15
Authors
Matsuda F, Plant Science Center, RIKEN.
15
Instrument
UPLC Q-Tof Premier, Waters
15
Instrument Type
LC-ESI-QTOF
15
MS Level
MS2
15
Ionization Mode
POSITIVE
15
Ionization
ESI
15
Collision Energy
Ramp 5-60 eV
15
Top 5 Peaks
287.0556 999
288.0593 66
137.0224 64
213.0556 59
287.1408 51
15
SPLASH
https://massbank.eu/MassBank/Result.jsp?splash=splash10-000i-0290000000-bbcd39600b3550ae13fc
splash10-000i-0290000000-bbcd39600b3550ae13fc
15
Thumbnail
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=287.0556:999,288.0593:66,137.0224:64,213.0556:59,287.1408:51
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=287.0556:999,288.0593:66,137.0224:64,213.0556:59,287.1408:51
image/svg
15
License
CC BY-SA
16
Accession ID
https://massbank.eu/MassBank/RecordDisplay?id=PR302411
PR302411
16
Authors
Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
16
Instrument
LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
16
Instrument Type
LC-ESI-QTOF
16
MS Level
MS2
16
Ionization Mode
POSITIVE
16
Ionization
ESI
16
Collision Energy
6V
16
Column Name
Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
16
Retention Time
6.022717
16
Precursor m/z
287.0544659
16
Precursor Adduct
[M]+
16
Top 5 Peaks
287.05429 999
287.04016 143
153.0193 97
213.05331 57
165.02599 47
16
SPLASH
https://massbank.eu/MassBank/Result.jsp?splash=splash10-000i-0290000000-c88fb80a9a7b23dfa5ed
splash10-000i-0290000000-c88fb80a9a7b23dfa5ed
16
Thumbnail
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=287.05429:999,287.04016:143,153.0193:97,213.05331:57,165.02599:47
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=287.05429:999,287.04016:143,153.0193:97,213.05331:57,165.02599:47
image/svg
16
License
CC BY-NC-SA
17
Accession ID
https://massbank.eu/MassBank/RecordDisplay?id=PR302417
PR302417
17
Authors
Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
17
Instrument
LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
17
Instrument Type
LC-ESI-QTOF
17
MS Level
MS2
17
Ionization Mode
POSITIVE
17
Ionization
ESI
17
Collision Energy
6V
17
Column Name
Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
17
Retention Time
6.022717
17
Precursor m/z
287.0544659
17
Precursor Adduct
[M]+
17
Top 5 Peaks
287.05539 999
205.72034 14
286.03915 14
193.93518 7
277.36096 7
17
SPLASH
https://massbank.eu/MassBank/Result.jsp?splash=splash10-000i-0090000000-7ea2d2196f5684dc9358
splash10-000i-0090000000-7ea2d2196f5684dc9358
17
Thumbnail
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=287.05539:999,205.72034:14,286.03915:14,193.93518:7,277.36096:7
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=287.05539:999,205.72034:14,286.03915:14,193.93518:7,277.36096:7
image/svg
17
License
CC BY-NC-SA
18
Accession ID
https://massbank.eu/MassBank/RecordDisplay?id=PR302423
PR302423
18
Authors
Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
18
Instrument
LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
18
Instrument Type
LC-ESI-QTOF
18
MS Level
MS2
18
Ionization Mode
POSITIVE
18
Ionization
ESI
18
Collision Energy
6V
18
Column Name
Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
18
Retention Time
6.022717
18
Precursor m/z
287.0544659
18
Precursor Adduct
[M]+
18
Top 5 Peaks
287.06113 999
153.01674 730
121.02844 653
165.01668 400
287.04706 291
18
SPLASH
https://massbank.eu/MassBank/Result.jsp?splash=splash10-000i-1970000000-4b7b5b2ff837197d14d2
splash10-000i-1970000000-4b7b5b2ff837197d14d2
18
Thumbnail
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=287.06113:999,153.01674:730,121.02844:653,165.01668:400,287.04706:291
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=287.06113:999,153.01674:730,121.02844:653,165.01668:400,287.04706:291
image/svg
18
License
CC BY-NC-SA
19
Accession ID
https://massbank.eu/MassBank/RecordDisplay?id=PR302429
PR302429
19
Authors
Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
19
Instrument
LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
19
Instrument Type
LC-ESI-QTOF
19
MS Level
MS2
19
Ionization Mode
POSITIVE
19
Ionization
ESI
19
Collision Energy
6V
19
Column Name
Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
19
Retention Time
6.022717
19
Precursor m/z
287.0544659
19
Precursor Adduct
[M]+
19
Top 5 Peaks
121.03115 999
157.07079 625
125.02424 396
122.0312 385
124.01406 385
19
SPLASH
https://massbank.eu/MassBank/Result.jsp?splash=splash10-00di-2900000000-505fa4a19109fac9e3f1
splash10-00di-2900000000-505fa4a19109fac9e3f1
19
Thumbnail
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=121.03115:999,157.07079:625,125.02424:396,122.0312:385,124.01406:385
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=121.03115:999,157.07079:625,125.02424:396,122.0312:385,124.01406:385
image/svg
19
License
CC BY-NC-SA
20
Accession ID
https://massbank.eu/MassBank/RecordDisplay?id=PR302435
PR302435
20
Authors
Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
20
Instrument
LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
20
Instrument Type
LC-ESI-QTOF
20
MS Level
MS2
20
Ionization Mode
POSITIVE
20
Ionization
ESI
20
Collision Energy
6V
20
Column Name
Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
20
Retention Time
6.022717
20
Precursor m/z
287.0544659
20
Precursor Adduct
[M]+
20
Top 5 Peaks
287.05405 999
153.0206 53
286.05066 25
287.01077 24
127.0314 22
20
SPLASH
https://massbank.eu/MassBank/Result.jsp?splash=splash10-000i-0190000000-ee2c4f9a7c75bdefeedd
splash10-000i-0190000000-ee2c4f9a7c75bdefeedd
20
Thumbnail
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=287.05405:999,153.0206:53,286.05066:25,287.01077:24,127.0314:22
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=287.05405:999,153.0206:53,286.05066:25,287.01077:24,127.0314:22
image/svg
20
License
CC BY-NC-SA
21
Accession ID
https://massbank.eu/MassBank/RecordDisplay?id=PR302441
PR302441
21
Authors
Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
21
Instrument
LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
21
Instrument Type
LC-ESI-QTOF
21
MS Level
MS2
21
Ionization Mode
POSITIVE
21
Ionization
ESI
21
Collision Energy
6V
21
Column Name
Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
21
Retention Time
6.022717
21
Precursor m/z
287.0544659
21
Precursor Adduct
[M]+
21
Top 5 Peaks
287.05569 999
222.99318 7
267.12061 7
192.33051 6
201.7094 6
21
SPLASH
https://massbank.eu/MassBank/Result.jsp?splash=splash10-000i-0090000000-11f8a91fa69c3d4054d1
splash10-000i-0090000000-11f8a91fa69c3d4054d1
21
Thumbnail
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=287.05569:999,222.99318:7,267.12061:7,192.33051:6,201.7094:6
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=287.05569:999,222.99318:7,267.12061:7,192.33051:6,201.7094:6
image/svg
21
License
CC BY-NC-SA
22
Accession ID
https://massbank.eu/MassBank/RecordDisplay?id=PR302447
PR302447
22
Authors
Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
22
Instrument
LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
22
Instrument Type
LC-ESI-QTOF
22
MS Level
MS2
22
Ionization Mode
POSITIVE
22
Ionization
ESI
22
Collision Energy
6V
22
Column Name
Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
22
Retention Time
6.022717
22
Precursor m/z
287.0544659
22
Precursor Adduct
[M]+
22
Top 5 Peaks
153.01854 999
287.05551 803
121.02873 472
165.02095 352
157.06766 261
22
SPLASH
https://massbank.eu/MassBank/Result.jsp?splash=splash10-0f79-0960000000-7b61e39a8313ff3f8c59
splash10-0f79-0960000000-7b61e39a8313ff3f8c59
22
Thumbnail
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=153.01854:999,287.05551:803,121.02873:472,165.02095:352,157.06766:261
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=153.01854:999,287.05551:803,121.02873:472,165.02095:352,157.06766:261
image/svg
22
License
CC BY-NC-SA
23
Accession ID
https://massbank.eu/MassBank/RecordDisplay?id=PR302453
PR302453
23
Authors
Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
23
Instrument
LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
23
Instrument Type
LC-ESI-QTOF
23
MS Level
MS2
23
Ionization Mode
POSITIVE
23
Ionization
ESI
23
Collision Energy
6V
23
Column Name
Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
23
Retention Time
6.022717
23
Precursor m/z
287.0544659
23
Precursor Adduct
[M]+
23
Top 5 Peaks
93.03794 999
65.04243 383
81.02549 296
161.01546 243
102.04347 235
23
SPLASH
https://massbank.eu/MassBank/Result.jsp?splash=splash10-0006-9400000000-70d16ad8a1242042e4c0
splash10-0006-9400000000-70d16ad8a1242042e4c0
23
Thumbnail
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=93.03794:999,65.04243:383,81.02549:296,161.01546:243,102.04347:235
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=93.03794:999,65.04243:383,81.02549:296,161.01546:243,102.04347:235
image/svg
23
License
CC BY-NC-SA
24
Accession ID
https://massbank.eu/MassBank/RecordDisplay?id=PR302459
PR302459
24
Authors
Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
24
Instrument
LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
24
Instrument Type
LC-ESI-QTOF
24
MS Level
MS2
24
Ionization Mode
POSITIVE
24
Ionization
ESI
24
Collision Energy
6V
24
Column Name
Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
24
Retention Time
6.022717
24
Precursor m/z
287.0544659
24
Precursor Adduct
[M]+
24
Top 5 Peaks
287.0546 999
165.01532 43
153.02342 34
231.07724 29
137.01863 27
24
SPLASH
https://massbank.eu/MassBank/Result.jsp?splash=splash10-000i-0290000000-1bf7f14f2414e3d10e54
splash10-000i-0290000000-1bf7f14f2414e3d10e54
24
Thumbnail
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=287.0546:999,165.01532:43,153.02342:34,231.07724:29,137.01863:27
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=287.0546:999,165.01532:43,153.02342:34,231.07724:29,137.01863:27
image/svg
24
License
CC BY-NC-SA
25
Accession ID
https://massbank.eu/MassBank/RecordDisplay?id=PR302465
PR302465
25
Authors
Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
25
Instrument
LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
25
Instrument Type
LC-ESI-QTOF
25
MS Level
MS2
25
Ionization Mode
POSITIVE
25
Ionization
ESI
25
Collision Energy
6V
25
Column Name
Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
25
Retention Time
6.022717
25
Precursor m/z
287.0544659
25
Precursor Adduct
[M]+
25
Top 5 Peaks
287.05444 999
188.53426 16
286.05072 9
258.06543 8
164.93942 6
25
SPLASH
https://massbank.eu/MassBank/Result.jsp?splash=splash10-000i-0090000000-66dfd438845751c1032e
splash10-000i-0090000000-66dfd438845751c1032e
25
Thumbnail
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=287.05444:999,188.53426:16,286.05072:9,258.06543:8,164.93942:6
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=287.05444:999,188.53426:16,286.05072:9,258.06543:8,164.93942:6
image/svg
25
License
CC BY-NC-SA
26
Accession ID
https://massbank.eu/MassBank/RecordDisplay?id=PR302471
PR302471
26
Authors
Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
26
Instrument
LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
26
Instrument Type
LC-ESI-QTOF
26
MS Level
MS2
26
Ionization Mode
POSITIVE
26
Ionization
ESI
26
Collision Energy
6V
26
Column Name
Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
26
Retention Time
6.022717
26
Precursor m/z
287.0544659
26
Precursor Adduct
[M]+
26
Top 5 Peaks
153.01852 999
287.0542 994
121.02888 226
107.05077 210
175.04216 172
26
SPLASH
https://massbank.eu/MassBank/Result.jsp?splash=splash10-0udr-0940000000-556ee90f48d5a9fd1070
splash10-0udr-0940000000-556ee90f48d5a9fd1070
26
Thumbnail
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=153.01852:999,287.0542:994,121.02888:226,107.05077:210,175.04216:172
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=153.01852:999,287.0542:994,121.02888:226,107.05077:210,175.04216:172
image/svg
26
License
CC BY-NC-SA
27
Accession ID
https://massbank.eu/MassBank/RecordDisplay?id=PR302477
PR302477
27
Authors
Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
27
Instrument
LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
27
Instrument Type
LC-ESI-QTOF
27
MS Level
MS2
27
Ionization Mode
POSITIVE
27
Ionization
ESI
27
Collision Energy
6V
27
Column Name
Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
27
Retention Time
6.022717
27
Precursor m/z
287.0544659
27
Precursor Adduct
[M]+
27
Top 5 Peaks
153.01694 999
93.02915 516
128.05894 483
108.04512 460
131.05357 437
27
SPLASH
https://massbank.eu/MassBank/Result.jsp?splash=splash10-0uxu-3900000000-cfd89fb94640e7a66641
splash10-0uxu-3900000000-cfd89fb94640e7a66641
27
Thumbnail
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=153.01694:999,93.02915:516,128.05894:483,108.04512:460,131.05357:437
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=153.01694:999,93.02915:516,128.05894:483,108.04512:460,131.05357:437
image/svg
27
License
CC BY-NC-SA
28
Accession ID
https://massbank.eu/MassBank/RecordDisplay?id=PR306081
PR306081
28
Authors
Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
28
Instrument
LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
28
Instrument Type
LC-ESI-QTOF
28
MS Level
MS2
28
Ionization Mode
NEGATIVE
28
Ionization
ESI
28
Collision Energy
6V
28
Column Name
Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
28
Retention Time
6.012067
28
Precursor m/z
285.03991301576
28
Precursor Adduct
[M-2H]-
28
Top 5 Peaks
285.03937 999
117.03296 37
211.03601 37
169.06929 29
155.05281 28
28
SPLASH
https://massbank.eu/MassBank/Result.jsp?splash=splash10-000i-0390000000-bcb3b5c60f4a1d477413
splash10-000i-0390000000-bcb3b5c60f4a1d477413
28
Thumbnail
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=285.03937:999,117.03296:37,211.03601:37,169.06929:29,155.05281:28
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=285.03937:999,117.03296:37,211.03601:37,169.06929:29,155.05281:28
image/svg
28
License
CC BY-NC-SA
29
Accession ID
https://massbank.eu/MassBank/RecordDisplay?id=PR306087
PR306087
29
Authors
Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
29
Instrument
LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
29
Instrument Type
LC-ESI-QTOF
29
MS Level
MS2
29
Ionization Mode
NEGATIVE
29
Ionization
ESI
29
Collision Energy
6V
29
Column Name
Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
29
Retention Time
6.012067
29
Precursor m/z
285.03991301576
29
Precursor Adduct
[M-2H]-
29
Top 5 Peaks
285.03848 999
150.99689 17
163.00511 7
239.03027 7
65.65268 6
29
SPLASH
https://massbank.eu/MassBank/Result.jsp?splash=splash10-000i-0090000000-bf13759ed1621869e2cb
splash10-000i-0090000000-bf13759ed1621869e2cb
29
Thumbnail
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=285.03848:999,150.99689:17,163.00511:7,239.03027:7,65.65268:6
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=285.03848:999,150.99689:17,163.00511:7,239.03027:7,65.65268:6
image/svg
29
License
CC BY-NC-SA
30
Accession ID
https://massbank.eu/MassBank/RecordDisplay?id=PR306093
PR306093
30
Authors
Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
30
Instrument
LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
30
Instrument Type
LC-ESI-QTOF
30
MS Level
MS2
30
Ionization Mode
NEGATIVE
30
Ionization
ESI
30
Collision Energy
6V
30
Column Name
Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
30
Retention Time
6.012067
30
Precursor m/z
285.03991301576
30
Precursor Adduct
[M-2H]-
30
Top 5 Peaks
143.04886 999
93.03709 393
159.04935 339
107.01347 306
136.01434 279
30
SPLASH
https://massbank.eu/MassBank/Result.jsp?splash=splash10-052f-1910000000-cd5c43b7bc824cea490a
splash10-052f-1910000000-cd5c43b7bc824cea490a
30
Thumbnail
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=143.04886:999,93.03709:393,159.04935:339,107.01347:306,136.01434:279
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=143.04886:999,93.03709:393,159.04935:339,107.01347:306,136.01434:279
image/svg
30
License
CC BY-NC-SA
31
Accession ID
https://massbank.eu/MassBank/RecordDisplay?id=PR306099
PR306099
31
Authors
Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
31
Instrument
LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
31
Instrument Type
LC-ESI-QTOF
31
MS Level
MS2
31
Ionization Mode
NEGATIVE
31
Ionization
ESI
31
Collision Energy
6V
31
Column Name
Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
31
Retention Time
6.012067
31
Precursor m/z
285.03991301576
31
Precursor Adduct
[M-2H]-
31
Top 5 Peaks
182.04018 999
93.03821 616
158.02982 549
119.01521 500
211.04599 483
31
SPLASH
https://massbank.eu/MassBank/Result.jsp?splash=splash10-02al-3910000000-f0263de2cd2216a077ce
splash10-02al-3910000000-f0263de2cd2216a077ce
31
Thumbnail
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=182.04018:999,93.03821:616,158.02982:549,119.01521:500,211.04599:483
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=182.04018:999,93.03821:616,158.02982:549,119.01521:500,211.04599:483
image/svg
31
License
CC BY-NC-SA
32
Accession ID
https://massbank.eu/MassBank/RecordDisplay?id=PR306105
PR306105
32
Authors
Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
32
Instrument
LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
32
Instrument Type
LC-ESI-QTOF
32
MS Level
MS2
32
Ionization Mode
NEGATIVE
32
Ionization
ESI
32
Collision Energy
6V
32
Column Name
Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
32
Retention Time
6.012067
32
Precursor m/z
285.03991301576
32
Precursor Adduct
[M-2H]-
32
Top 5 Peaks
285.03952 999
239.03073 38
107.01225 33
158.0343 26
167.04738 21
32
SPLASH
https://massbank.eu/MassBank/Result.jsp?splash=splash10-000i-0290000000-de5c9cbd97bbb0fca43a
splash10-000i-0290000000-de5c9cbd97bbb0fca43a
32
Thumbnail
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=285.03952:999,239.03073:38,107.01225:33,158.0343:26,167.04738:21
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=285.03952:999,239.03073:38,107.01225:33,158.0343:26,167.04738:21
image/svg
32
License
CC BY-NC-SA
33
Accession ID
https://massbank.eu/MassBank/RecordDisplay?id=PR306111
PR306111
33
Authors
Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
33
Instrument
LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
33
Instrument Type
LC-ESI-QTOF
33
MS Level
MS2
33
Ionization Mode
NEGATIVE
33
Ionization
ESI
33
Collision Energy
6V
33
Column Name
Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
33
Retention Time
6.012067
33
Precursor m/z
285.03991301576
33
Precursor Adduct
[M-2H]-
33
Top 5 Peaks
285.03857 999
151.00278 17
283.02029 7
150.9976 6
230.2092 6
33
SPLASH
https://massbank.eu/MassBank/Result.jsp?splash=splash10-000i-0090000000-f2106386330ba753766d
splash10-000i-0090000000-f2106386330ba753766d
33
Thumbnail
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=285.03857:999,151.00278:17,283.02029:7,150.9976:6,230.2092:6
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=285.03857:999,151.00278:17,283.02029:7,150.9976:6,230.2092:6
image/svg
33
License
CC BY-NC-SA
34
Accession ID
https://massbank.eu/MassBank/RecordDisplay?id=PR306117
PR306117
34
Authors
Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
34
Instrument
LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
34
Instrument Type
LC-ESI-QTOF
34
MS Level
MS2
34
Ionization Mode
NEGATIVE
34
Ionization
ESI
34
Collision Energy
6V
34
Column Name
Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
34
Retention Time
6.012067
34
Precursor m/z
285.03991301576
34
Precursor Adduct
[M-2H]-
34
Top 5 Peaks
117.03224 999
143.04977 648
285.04471 457
183.04764 399
145.02449 351
34
SPLASH
https://massbank.eu/MassBank/Result.jsp?splash=splash10-0673-0920000000-0fbd54b61b82c3863b16
splash10-0673-0920000000-0fbd54b61b82c3863b16
34
Thumbnail
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=117.03224:999,143.04977:648,285.04471:457,183.04764:399,145.02449:351
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=117.03224:999,143.04977:648,285.04471:457,183.04764:399,145.02449:351
image/svg
34
License
CC BY-NC-SA
35
Accession ID
https://massbank.eu/MassBank/RecordDisplay?id=PR306123
PR306123
35
Authors
Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
35
Instrument
LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
35
Instrument Type
LC-ESI-QTOF
35
MS Level
MS2
35
Ionization Mode
NEGATIVE
35
Ionization
ESI
35
Collision Energy
6V
35
Column Name
Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
35
Retention Time
6.012067
35
Precursor m/z
285.03991301576
35
Precursor Adduct
[M-2H]-
35
Top 5 Peaks
164.00778 999
117.03457 928
158.04124 874
141.03015 749
183.03648 642
35
SPLASH
https://massbank.eu/MassBank/Result.jsp?splash=splash10-07c7-1900000000-3a663daf6ca86b56c1a5
splash10-07c7-1900000000-3a663daf6ca86b56c1a5
35
Thumbnail
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=164.00778:999,117.03457:928,158.04124:874,141.03015:749,183.03648:642
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=164.00778:999,117.03457:928,158.04124:874,141.03015:749,183.03648:642
image/svg
35
License
CC BY-NC-SA
36
Accession ID
https://massbank.eu/MassBank/RecordDisplay?id=PR306129
PR306129
36
Authors
Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
36
Instrument
LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
36
Instrument Type
LC-ESI-QTOF
36
MS Level
MS2
36
Ionization Mode
NEGATIVE
36
Ionization
ESI
36
Collision Energy
6V
36
Column Name
Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
36
Retention Time
6.012067
36
Precursor m/z
285.03991301576
36
Precursor Adduct
[M-2H]-
36
Top 5 Peaks
285.04156 999
229.05067 23
227.03156 21
109.02717 19
172.04526 14
36
SPLASH
https://massbank.eu/MassBank/Result.jsp?splash=splash10-000i-0290000000-3766f86d9217e2451ae3
splash10-000i-0290000000-3766f86d9217e2451ae3
36
Thumbnail
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=285.04156:999,229.05067:23,227.03156:21,109.02717:19,172.04526:14
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=285.04156:999,229.05067:23,227.03156:21,109.02717:19,172.04526:14
image/svg
36
License
CC BY-NC-SA
37
Accession ID
https://massbank.eu/MassBank/RecordDisplay?id=PR306134
PR306134
37
Authors
Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
37
Instrument
LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
37
Instrument Type
LC-ESI-QTOF
37
MS Level
MS2
37
Ionization Mode
NEGATIVE
37
Ionization
ESI
37
Collision Energy
6V
37
Column Name
Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
37
Retention Time
6.012067
37
Precursor m/z
285.03991301576
37
Precursor Adduct
[M-2H]-
37
Top 5 Peaks
285.03879 999
258.05371 7
150.99992 6
171.05074 6
239.67741 6
37
SPLASH
https://massbank.eu/MassBank/Result.jsp?splash=splash10-000i-0090000000-9250d599c8a7b4dd57be
splash10-000i-0090000000-9250d599c8a7b4dd57be
37
Thumbnail
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=285.03879:999,258.05371:7,150.99992:6,171.05074:6,239.67741:6
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=285.03879:999,258.05371:7,150.99992:6,171.05074:6,239.67741:6
image/svg
37
License
CC BY-NC-SA
38
Accession ID
https://massbank.eu/MassBank/RecordDisplay?id=PR306140
PR306140
38
Authors
Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
38
Instrument
LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
38
Instrument Type
LC-ESI-QTOF
38
MS Level
MS2
38
Ionization Mode
NEGATIVE
38
Ionization
ESI
38
Collision Energy
6V
38
Column Name
Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
38
Retention Time
6.012067
38
Precursor m/z
285.03991301576
38
Precursor Adduct
[M-2H]-
38
Top 5 Peaks
183.04102 999
93.03235 655
159.04144 556
168.05342 492
211.03601 492
38
SPLASH
https://massbank.eu/MassBank/Result.jsp?splash=splash10-0a59-0920000000-adb822dcbf6560f3d20f
splash10-0a59-0920000000-adb822dcbf6560f3d20f
38
Thumbnail
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=183.04102:999,93.03235:655,159.04144:556,168.05342:492,211.03601:492
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=183.04102:999,93.03235:655,159.04144:556,168.05342:492,211.03601:492
image/svg
38
License
CC BY-NC-SA
39
Accession ID
https://massbank.eu/MassBank/RecordDisplay?id=PR306146
PR306146
39
Authors
Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
39
Instrument
LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
39
Instrument Type
LC-ESI-QTOF
39
MS Level
MS2
39
Ionization Mode
NEGATIVE
39
Ionization
ESI
39
Collision Energy
6V
39
Column Name
Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
39
Retention Time
6.012067
39
Precursor m/z
285.03991301576
39
Precursor Adduct
[M-2H]-
39
Top 5 Peaks
117.0308 999
119.04717 214
39
SPLASH
https://massbank.eu/MassBank/Result.jsp?splash=splash10-014i-0900000000-990d4c85b9f85ee49c40
splash10-014i-0900000000-990d4c85b9f85ee49c40
39
Thumbnail
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=117.0308:999,119.04717:214,
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=117.0308:999,119.04717:214,
image/svg
39
License
CC BY-NC-SA
40
MoNA ID
https://mona.fiehnlab.ucdavis.edu/spectra/display/PR020007
PR020007
40
MS Category
Experimental
40
MS Type
LC-MS
40
MS Level
MS1
40
Instrument
UPLC Q-Tof Premier, Waters
40
Instrument Type
LC-ESI-QTOF
40
Ionization
ESI
40
Ionization Mode
positive
40
Collision Energy
5.0 V
40
Retention Time
9.25 min
40
Top 5 Peaks
287.0549 100
288.0612 14.59
289.0526 2.74
40
SPLASH
https://mona.fiehnlab.ucdavis.edu/spectra/browse?query=splash.splash%3D%3D%22splash10-000i-0090000000-362b4da390047ac38dff%22
splash10-000i-0090000000-362b4da390047ac38dff
40
Thumbnail
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=287.0549:100,288.0612:14.59,289.0526:2.74
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=287.0549:100,288.0612:14.59,289.0526:2.74
image/svg
40
Submitter
RIKEN Plant Science Center Team, Riken Plant Science Center
41
MoNA ID
https://mona.fiehnlab.ucdavis.edu/spectra/display/PR040005
PR040005
41
MS Category
Experimental
41
MS Type
LC-MS
41
MS Level
MS2
41
Instrument
UPLC Q-Tof Premier, Waters
41
Instrument Type
LC-ESI-QTOF
41
Ionization
ESI
41
Ionization Mode
positive
41
Collision Energy
30 eV
41
Top 5 Peaks
287.0556 100
137.0221 95.79
213.0553 84.48
121.0260 35.53
109.0247 34.97
41
SPLASH
https://mona.fiehnlab.ucdavis.edu/spectra/browse?query=splash.splash%3D%3D%22splash10-000i-0950000000-df624e2221e4b43a57e5%22
splash10-000i-0950000000-df624e2221e4b43a57e5
41
Thumbnail
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=287.0556:100,137.0221:95.79,213.0553:84.48,121.0260:35.53,109.0247:34.97
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=287.0556:100,137.0221:95.79,213.0553:84.48,121.0260:35.53,109.0247:34.97
image/svg
41
Submitter
RIKEN Plant Science Center Team, Riken Plant Science Center
42
MoNA ID
https://mona.fiehnlab.ucdavis.edu/spectra/display/PR040006
PR040006
42
MS Category
Experimental
42
MS Type
LC-MS
42
MS Level
MS2
42
Instrument
UPLC Q-Tof Premier, Waters
42
Instrument Type
LC-ESI-QTOF
42
Ionization
ESI
42
Ionization Mode
positive
42
Collision Energy
Ramp 5-60 eV
42
Top 5 Peaks
287.0556 100
288.0593 6.64
137.0224 6.41
213.0556 5.98
287.1408 5.17
42
SPLASH
https://mona.fiehnlab.ucdavis.edu/spectra/browse?query=splash.splash%3D%3D%22splash10-000i-0290000000-bbcd39600b3550ae13fc%22
splash10-000i-0290000000-bbcd39600b3550ae13fc
42
Thumbnail
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=287.0556:100,288.0593:6.64,137.0224:6.41,213.0556:5.98,287.1408:5.17
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=287.0556:100,288.0593:6.64,137.0224:6.41,213.0556:5.98,287.1408:5.17
image/svg
42
Submitter
RIKEN Plant Science Center Team, Riken Plant Science Center
44
MoNA ID
https://mona.fiehnlab.ucdavis.edu/spectra/display/VF-NPL-LTQ000453
VF-NPL-LTQ000453
44
MS Category
Experimental
44
MS Type
LC-MS
44
MS Level
MS2
44
Precursor Type
M+
44
Precursor m/z
288.0786407470703
44
Instrument
Thermo Finnigan LTQ
44
Instrument Type
Linear Ion Trap
44
Ionization Mode
positive
44
Top 5 Peaks
269.99 100
149.85 43.20
212.96 42.50
185.94 33.85
136.84 33.08
44
SPLASH
https://mona.fiehnlab.ucdavis.edu/spectra/browse?query=splash.splash%3D%3D%22splash10-014r-0590000000-d5fe40317d688d156f2b%22
splash10-014r-0590000000-d5fe40317d688d156f2b
44
Thumbnail
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=269.99:100,149.85:43.20,212.96:42.50,185.94:33.85,136.84:33.08
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=269.99:100,149.85:43.20,212.96:42.50,185.94:33.85,136.84:33.08
image/svg
44
Submitter
Arpana Vaniya, University of California, Davis
45
MoNA ID
https://mona.fiehnlab.ucdavis.edu/spectra/display/VF-NPL-LTQ000454
VF-NPL-LTQ000454
45
MS Category
Experimental
45
MS Type
LC-MS
45
MS Level
MS2-MS5 Composite
45
Precursor Type
M+
45
Precursor m/z
288.0786407470703
45
Instrument
Thermo Finnigan LTQ
45
Instrument Type
Linear Ion Trap
45
Ionization Mode
positive
45
Top 5 Peaks
231.98 100
287.02 73.25
213.96 72.53
259.99 66.69
269.99 42.34
45
SPLASH
https://mona.fiehnlab.ucdavis.edu/spectra/browse?query=splash.splash%3D%3D%22splash10-06sr-0190000000-92115de59230994d09c3%22
splash10-06sr-0190000000-92115de59230994d09c3
45
Thumbnail
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=231.98:100,287.02:73.25,213.96:72.53,259.99:66.69,269.99:42.34
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=231.98:100,287.02:73.25,213.96:72.53,259.99:66.69,269.99:42.34
image/svg
45
Submitter
Arpana Vaniya, University of California, Davis
Other MS
This section provides additional MS linking information.
ThisSection
2
Name
Value
2
43
MoNA ID
https://mona.fiehnlab.ucdavis.edu/spectra/display/PS039601
PS039601
43
MS Category
Experimental
43
MS Level
MS2
43
Precursor Type
[M]+
43
Precursor m/z
287.29
43
Instrument
TQD, Waters
43
Instrument Type
Flow-injection QqQ/MS
43
Ionization
ESI
43
Ionization Mode
positive
43
Top 5 Peaks
287 100
286 13.45
43
SPLASH
https://mona.fiehnlab.ucdavis.edu/spectra/browse?query=splash.splash%3D%3D%22splash10-000i-0090000000-088a00c03d1907da14ff%22
splash10-000i-0090000000-088a00c03d1907da14ff
43
Thumbnail
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=287:100,286:13.45
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=287:100,286:13.45
image/svg
43
Submitter
ReSpect Consortium, RIKEN Center for Sustainable Resource Science
46
MoNA ID
https://mona.fiehnlab.ucdavis.edu/spectra/display/PS039602
PS039602
46
MS Category
Experimental
46
MS Level
MS2
46
Precursor Type
[M]+
46
Precursor m/z
287.29
46
Instrument
TQD, Waters
46
Instrument Type
Flow-injection QqQ/MS
46
Ionization
ESI
46
Ionization Mode
positive
46
Top 5 Peaks
287 100
286 47.25
46
SPLASH
https://mona.fiehnlab.ucdavis.edu/spectra/browse?query=splash.splash%3D%3D%22splash10-000i-0090000000-4740513cd9ea69f3ba69%22
splash10-000i-0090000000-4740513cd9ea69f3ba69
46
Thumbnail
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=287:100,286:47.25
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=287:100,286:47.25
image/svg
46
Submitter
ReSpect Consortium, RIKEN Center for Sustainable Resource Science
47
MoNA ID
https://mona.fiehnlab.ucdavis.edu/spectra/display/PS039606
PS039606
47
MS Category
Experimental
47
MS Level
MS2
47
Precursor Type
[M]+
47
Precursor m/z
287.29
47
Instrument
TQD, Waters
47
Instrument Type
Flow-injection QqQ/MS
47
Ionization
ESI
47
Ionization Mode
positive
47
Top 5 Peaks
114 100
47
SPLASH
https://mona.fiehnlab.ucdavis.edu/spectra/browse?query=splash.splash%3D%3D%22splash10-03di-0900000000-3b03a72c10187a8d30fa%22
splash10-03di-0900000000-3b03a72c10187a8d30fa
47
Thumbnail
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=114:100
https://pubchem.ncbi.nlm.nih.gov/image/ms.cgi?peaks=114:100
image/svg
47
Submitter
ReSpect Consortium, RIKEN Center for Sustainable Resource Science
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.
57
true
Related Compounds
Compound records closely associated to this record.
ThisSection
2
Name
Value
1
57
Same Parent, Exact Count
https://www.ncbi.nlm.nih.gov/pccompound?cmd=Link&LinkName=pccompound_pccompound_parent_pulldown&from_uid=128861
8
57
Mixtures, Components, and Neutralized Forms Count
https://www.ncbi.nlm.nih.gov/pccompound?cmd=Link&LinkName=pccompound_pccompound_mixture&from_uid=128861
32
57
Similar Compounds Count
https://www.ncbi.nlm.nih.gov/pccompound?cmd=Link&LinkName=pccompound_pccompound&from_uid=128861
1488
57
Similar Conformers Count
https://www.ncbi.nlm.nih.gov/pccompound?cmd=Link&LinkName=pccompound_pccompound_3d&from_uid=128861
666
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
57
All Count
https://www.ncbi.nlm.nih.gov/pcsubstance/?term=128861[CompoundID]
207
57
Same Count
https://www.ncbi.nlm.nih.gov/pcsubstance/?term=128861[StandardizedCID]
57
57
Mixture Count
https://www.ncbi.nlm.nih.gov/pcsubstance/?term=128861[ComponentCID]
150
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
57
Chemical Vendors
Curation Efforts
Governmental Organizations
Journal Publishers
Legacy Depositors
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
57
PubMed Count
https://www.ncbi.nlm.nih.gov/sites/entrez?LinkName=pccompound_pubmed&db=pccompound&cmd=Link&from_uid=128861
745
57
Taxonomy Count
https://www.ncbi.nlm.nih.gov/sites/entrez?LinkName=pccompound_taxonomy&db=pccompound&cmd=Link&from_uid=128861
5
57
OMIM Count
https://www.ncbi.nlm.nih.gov/sites/entrez?LinkName=pccompound_omim&db=pccompound&cmd=Link&from_uid=128861
1
57
Gene Count
https://www.ncbi.nlm.nih.gov/sites/entrez?LinkName=pccompound_gene&db=pccompound&cmd=Link&from_uid=128861
32
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.
57
true
Pharmacology and Biochemistry
Pharmacology and biochemistry information related to this record
Metabolism/Metabolites
Metabolism/Metabolites information related to the record
49
S73 | METXBIODB | Metabolite Reaction Database from BioTransformer | DOI:10.5281/zenodo.4056560
Cyanidin has known human metabolites that include 2,4,6-Trihydroxybenzaldehyde and 3,4-dihydroxyphenylacetic acid.
0
8
https://pubchem.ncbi.nlm.nih.gov/compound/Cyanidin
PubChem Internal Link
CID-128861
50
28
https://pubchem.ncbi.nlm.nih.gov/compound/2%2C4%2C6-Trihydroxybenzaldehyde
PubChem Internal Link
CID-68099
83
30
https://pubchem.ncbi.nlm.nih.gov/compound/3%2C4-dihydroxyphenylacetic%20acid
PubChem Internal Link
CID-547
Human Metabolite Information
Chemical metabolite information from the Human Metabolome Database (HMDB).
http://www.hmdb.ca/
Tissue Locations
The metabolome location in tissue
Columns
10
Tissue Locations
Fibroblasts
Kidney
Cellular Locations
The metabolome in Cellular Locations
Columns
10
Cellular Locations
Membrane
Biochemical Reactions
Biochemical reactions in which this compound participates
57
pathwayreaction
Transformations
Transformations indicate that a compound (predecessor) is transformed into another compound (successor) through a particular process (such as metabolism or fermentation) or medium (such as an animal or plant). The specificity of a transformation may vary depending on the available scientific evidence. A transformation may involve a series or cascade of changes between the predecessor (reactant) and successor (product). The presence of a successor in a sample may imply the predecessor. Predecessor: chemical being transformed. Transformation: process or medium. Successor: transformation product of predecessor. Evidence: the publication providing evidence for this transformation. Dataset: the integrated content containing the transformation information. Source: the entity or group that compiled the dataset containing the transformation information.
49
transformations
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.
Use Classification
This section contains use classification/category information from various sources
11
Polyketides [PK] -> Flavonoids [PK12] -> Anthocyanidins [PK1201]
Associated Disorders and Diseases
Disease information available for this compound
Subsections
2
Disease
References
Name
Value
5
ctd_chemical_disease
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
51
literature_coronavirus
3
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.
57
https://www.ncbi.nlm.nih.gov/sites/entrez?LinkName=pccompound_pubmed_mesh&db=pccompound&cmd=Link&from_uid=128861
true
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.
57
Depositor Provided PubMed Citations
https://www.ncbi.nlm.nih.gov/sites/entrez?LinkName=pccompound_pubmed&db=pccompound&cmd=Link&from_uid=128861
collection=pubmed&pmidsrcs=xref
745
Synthesis References
References that are related to the preparation and synthesis reaction.
10
Saito, Norio; Yokoi, Masato; Yamaji, Minako; Honda, Toshio. Cyanidin 3-p-coumaroylglucoside in Camellia species and cultivars. Phytochemistry (1987), 26(10), 2761-2.
60
8
https://pubchem.ncbi.nlm.nih.gov/compound/Cyanidin
PubChem Internal Link
CID-128861
Metabolite References
General metabolite literature references, from the Human Metabolome Database (HMDB) or other sources
10
Metabolite References
hmdb
10
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
57
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
57
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
57
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.
57
patent
57
Link to all deposited patent identifiers
0
40
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/128861/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/
74
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=VEVZSMAEJFVWIL-UHFFFAOYSA-O
0
86
https://patentscope.wipo.int/search/en/result.jsf?inchikey=VEVZSMAEJFVWIL-UHFFFAOYSA-O
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.
52
pdb
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).
50
http://www.ebi.ac.uk/pdbe-srv/pdbechem/chemicalCompound/show/HWB
HWB
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.
50
http://www.ebi.ac.uk/pdbe/entry/pdb/6QCH
6QCH
PDBe Conformer
The chemical structure and experimental 3D coordinates of this ligand from the Protein Data Bank in Europe (PDBe).
50
http://www.ebi.ac.uk/pdbe-srv/pdbechem/chemicalCompound/show/HWB
https://pubchem.ncbi.nlm.nih.gov/rest/pug_view/data/key/8762708_1
pubchem/compound-gzip-asnb
Drug-Gene Interactions
Drug-gene interactions provided by the Drug Gene Interaction Database (DGIdb)
6
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)
5
ctdchemicalgene
Pathways
Pathways that include the compound as a component.
57
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.
57
bioactivity
Taxonomy
The organism(s) where the compound originated or is associated
12
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
59
HID
https://pubchem.ncbi.nlm.nih.gov/classification/#hid=1
1
NCI Thesaurus Tree
NCI Thesaurus (NCIt) hierarchy
https://ncithesaurus.nci.nih.gov
72
HID
https://pubchem.ncbi.nlm.nih.gov/classification/#hid=112
112
ChEBI Ontology
ChEBI Ontology tree
60
HID
https://pubchem.ncbi.nlm.nih.gov/classification/#hid=2
2
LIPID MAPS Classification
LIPID MAPS Classification tree
63
HID
https://pubchem.ncbi.nlm.nih.gov/classification/#hid=54
54
KEGG: Lipid
KEGG : Lipid tree
61
HID
https://pubchem.ncbi.nlm.nih.gov/classification/#hid=4
4
KEGG: Phytochemical Compounds
KEGG : Phytochemical Compounds tree
62
HID
https://pubchem.ncbi.nlm.nih.gov/classification/#hid=5
5
ChemIDplus
ChemIDplus tree
65
HID
https://pubchem.ncbi.nlm.nih.gov/classification/#hid=84
84
ChEMBL Target Tree
Protein target tree from ChEMBL
https://www.ebi.ac.uk/chembl/target/browser
66
HID
https://pubchem.ncbi.nlm.nih.gov/classification/#hid=87
87
NORMAN Suspect List Exchange Classification
NORMAN Suspect List Exchange Classification
67
HID
https://pubchem.ncbi.nlm.nih.gov/classification/#hid=101
101
CCSBase Classification
CCSBase Classification
68
HID
https://pubchem.ncbi.nlm.nih.gov/classification/#hid=104
104
EPA DSSTox Classification
EPA DSSTox Classification
69
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/
73
HID
https://pubchem.ncbi.nlm.nih.gov/classification/#hid=115
115
1
CAS Common Chemistry
13306-05-3
2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-1-benzopyrylium
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=13306-05-3
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/
12691390
4
ChemIDplus
0013306053
Cyanidin
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/0013306053
https://www.nlm.nih.gov/copyright.html
true
834671
7
EPA DSSTox
DTXSID10157933
Cyanidin
DSSTox provides a high quality public chemistry resource for supporting improved predictive toxicology.
https://comptox.epa.gov/dashboard/DTXSID10157933
https://www.epa.gov/privacy/privacy-act-laws-policies-and-resources
1213829
8
European Chemicals Agency (ECHA)
208-438-6
3,3',4',5,7-pentahydroxyflavylium chloride
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/100.007.672
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
2053595
10
Human Metabolome Database (HMDB)
HMDB0002708
Cyanidin
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/HMDB0002708
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
9317443
2
CCSbase
CCSBASE_5E728ADCF7
Cyanidin
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.
9262959
49
NORMAN Suspect List Exchange
nrm_128861
Cyanidin
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/
9045558
3
ChEBI
CHEBI:OBO:128861
Cyanidin cation
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:27843
2447055
12
LOTUS - the natural products occurrence database
Compound::128861
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/
14979523
5
Comparative Toxicogenomics Database (CTD)
C017154::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=C017154
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
9014307
6
Drug Gene Interaction database (DGIdb)
CYANIDIN
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/CYANIDIN
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
9296029
9
FDA/SPL Indexing Data
7732ZHU564
7732ZHU564
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
5825225
11
LIPID MAPS
LMPK12010002
FA 20:4
The LIPID MAPS Lipidomics Gateway maintains and develops its internationally-recognized classification system and curated lipid structure database, the largest in the world. LIPID MAPS supports the integrative systems-level analyses of multiomics measurements in human physiology and pathophysiology.
https://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMPK12010002
5160493
13
MassBank Europe
VEVZSMAEJFVWIL-UHFFFAOYSA-O_1
3 3' 4' 5 7-pentahydroxy flavylium chloride
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=VEVZSMAEJFVWIL-UHFFFAOYSA-O
https://github.com/MassBank/MassBank-web/blob/master/LICENSE
13673475
14
MassBank Europe
VEVZSMAEJFVWIL-UHFFFAOYSA-O_2
3,3',4',5,7-pentahydroxy flavylium
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=VEVZSMAEJFVWIL-UHFFFAOYSA-O
https://github.com/MassBank/MassBank-web/blob/master/LICENSE
13673664
15
MassBank Europe
VEVZSMAEJFVWIL-UHFFFAOYSA-O_3
3,3',4',5,7-pentahydroxy flavylium
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=VEVZSMAEJFVWIL-UHFFFAOYSA-O
https://github.com/MassBank/MassBank-web/blob/master/LICENSE
13673665
16
MassBank Europe
VEVZSMAEJFVWIL-UHFFFAOYSA-O_4
Cyanidin
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=VEVZSMAEJFVWIL-UHFFFAOYSA-O
https://github.com/MassBank/MassBank-web/blob/master/LICENSE
13677356
17
MassBank Europe
VEVZSMAEJFVWIL-UHFFFAOYSA-O_5
Cyanidin
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=VEVZSMAEJFVWIL-UHFFFAOYSA-O
https://github.com/MassBank/MassBank-web/blob/master/LICENSE
13677362
18
MassBank Europe
VEVZSMAEJFVWIL-UHFFFAOYSA-O_6
Cyanidin
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=VEVZSMAEJFVWIL-UHFFFAOYSA-O
https://github.com/MassBank/MassBank-web/blob/master/LICENSE
13677368
19
MassBank Europe
VEVZSMAEJFVWIL-UHFFFAOYSA-O_7
Cyanidin
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=VEVZSMAEJFVWIL-UHFFFAOYSA-O
https://github.com/MassBank/MassBank-web/blob/master/LICENSE
13677374
20
MassBank Europe
VEVZSMAEJFVWIL-UHFFFAOYSA-O_8
Cyanidin
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=VEVZSMAEJFVWIL-UHFFFAOYSA-O
https://github.com/MassBank/MassBank-web/blob/master/LICENSE
13677380
21
MassBank Europe
VEVZSMAEJFVWIL-UHFFFAOYSA-O_9
Cyanidin
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=VEVZSMAEJFVWIL-UHFFFAOYSA-O
https://github.com/MassBank/MassBank-web/blob/master/LICENSE
13677386
22
MassBank Europe
VEVZSMAEJFVWIL-UHFFFAOYSA-O_10
Cyanidin
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=VEVZSMAEJFVWIL-UHFFFAOYSA-O
https://github.com/MassBank/MassBank-web/blob/master/LICENSE
13677392
23
MassBank Europe
VEVZSMAEJFVWIL-UHFFFAOYSA-O_11
Cyanidin
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=VEVZSMAEJFVWIL-UHFFFAOYSA-O
https://github.com/MassBank/MassBank-web/blob/master/LICENSE
13677398
24
MassBank Europe
VEVZSMAEJFVWIL-UHFFFAOYSA-O_12
Cyanidin
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=VEVZSMAEJFVWIL-UHFFFAOYSA-O
https://github.com/MassBank/MassBank-web/blob/master/LICENSE
13677404
25
MassBank Europe
VEVZSMAEJFVWIL-UHFFFAOYSA-O_13
Cyanidin
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=VEVZSMAEJFVWIL-UHFFFAOYSA-O
https://github.com/MassBank/MassBank-web/blob/master/LICENSE
13677410
26
MassBank Europe
VEVZSMAEJFVWIL-UHFFFAOYSA-O_14
Cyanidin
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=VEVZSMAEJFVWIL-UHFFFAOYSA-O
https://github.com/MassBank/MassBank-web/blob/master/LICENSE
13677416
27
MassBank Europe
VEVZSMAEJFVWIL-UHFFFAOYSA-O_15
Cyanidin
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=VEVZSMAEJFVWIL-UHFFFAOYSA-O
https://github.com/MassBank/MassBank-web/blob/master/LICENSE
13677422
28
MassBank Europe
VEVZSMAEJFVWIL-UHFFFAOYSA-O_16
Cyanidin
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=VEVZSMAEJFVWIL-UHFFFAOYSA-O
https://github.com/MassBank/MassBank-web/blob/master/LICENSE
13681026
29
MassBank Europe
VEVZSMAEJFVWIL-UHFFFAOYSA-O_17
Cyanidin
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=VEVZSMAEJFVWIL-UHFFFAOYSA-O
https://github.com/MassBank/MassBank-web/blob/master/LICENSE
13681032
30
MassBank Europe
VEVZSMAEJFVWIL-UHFFFAOYSA-O_18
Cyanidin
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=VEVZSMAEJFVWIL-UHFFFAOYSA-O
https://github.com/MassBank/MassBank-web/blob/master/LICENSE
13681038
31
MassBank Europe
VEVZSMAEJFVWIL-UHFFFAOYSA-O_19
Cyanidin
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=VEVZSMAEJFVWIL-UHFFFAOYSA-O
https://github.com/MassBank/MassBank-web/blob/master/LICENSE
13681044
32
MassBank Europe
VEVZSMAEJFVWIL-UHFFFAOYSA-O_20
Cyanidin
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=VEVZSMAEJFVWIL-UHFFFAOYSA-O
https://github.com/MassBank/MassBank-web/blob/master/LICENSE
13681050
33
MassBank Europe
VEVZSMAEJFVWIL-UHFFFAOYSA-O_21
Cyanidin
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=VEVZSMAEJFVWIL-UHFFFAOYSA-O
https://github.com/MassBank/MassBank-web/blob/master/LICENSE
13681056
34
MassBank Europe
VEVZSMAEJFVWIL-UHFFFAOYSA-O_22
Cyanidin
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=VEVZSMAEJFVWIL-UHFFFAOYSA-O
https://github.com/MassBank/MassBank-web/blob/master/LICENSE
13681062
35
MassBank Europe
VEVZSMAEJFVWIL-UHFFFAOYSA-O_23
Cyanidin
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=VEVZSMAEJFVWIL-UHFFFAOYSA-O
https://github.com/MassBank/MassBank-web/blob/master/LICENSE
13681068
36
MassBank Europe
VEVZSMAEJFVWIL-UHFFFAOYSA-O_24
Cyanidin
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=VEVZSMAEJFVWIL-UHFFFAOYSA-O
https://github.com/MassBank/MassBank-web/blob/master/LICENSE
13681074
37
MassBank Europe
VEVZSMAEJFVWIL-UHFFFAOYSA-O_25
Cyanidin
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=VEVZSMAEJFVWIL-UHFFFAOYSA-O
https://github.com/MassBank/MassBank-web/blob/master/LICENSE
13681079
38
MassBank Europe
VEVZSMAEJFVWIL-UHFFFAOYSA-O_26
Cyanidin
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=VEVZSMAEJFVWIL-UHFFFAOYSA-O
https://github.com/MassBank/MassBank-web/blob/master/LICENSE
13681085
39
MassBank Europe
VEVZSMAEJFVWIL-UHFFFAOYSA-O_27
Cyanidin
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=VEVZSMAEJFVWIL-UHFFFAOYSA-O
https://github.com/MassBank/MassBank-web/blob/master/LICENSE
13681091
40
MassBank of North America (MoNA)
PR020007
3 3' 4' 5 7-pentahydroxy flavylium chloride
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 32 MS data records(32 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%22VEVZSMAEJFVWIL-UHFFFAOYSA-O%22%27
The content of the MoNA database is licensed under CC BY 4.0.
https://mona.fiehnlab.ucdavis.edu/documentation/license
3450240
41
MassBank of North America (MoNA)
PR040005
3,3',4',5,7-pentahydroxy flavylium
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 32 MS data records(32 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%22VEVZSMAEJFVWIL-UHFFFAOYSA-O%22%27
The content of the MoNA database is licensed under CC BY 4.0.
https://mona.fiehnlab.ucdavis.edu/documentation/license
3450353
42
MassBank of North America (MoNA)
PR040006
3,3',4',5,7-pentahydroxy flavylium
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 32 MS data records(32 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%22VEVZSMAEJFVWIL-UHFFFAOYSA-O%22%27
The content of the MoNA database is licensed under CC BY 4.0.
https://mona.fiehnlab.ucdavis.edu/documentation/license
3450354
44
MassBank of North America (MoNA)
VF-NPL-LTQ000453
Cyanidin
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 32 MS data records(32 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%22VEVZSMAEJFVWIL-UHFFFAOYSA-O%22%27
The content of the MoNA database is licensed under CC BY 4.0.
https://mona.fiehnlab.ucdavis.edu/documentation/license
7671227
45
MassBank of North America (MoNA)
VF-NPL-LTQ000454
Cyanidin
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 32 MS data records(32 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%22VEVZSMAEJFVWIL-UHFFFAOYSA-O%22%27
The content of the MoNA database is licensed under CC BY 4.0.
https://mona.fiehnlab.ucdavis.edu/documentation/license
7671228
43
MassBank of North America (MoNA)
PS039601
Cyanidin chloride
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 32 MS data records(32 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%22VEVZSMAEJFVWIL-UHFFFAOYSA-O%22%27
The content of the MoNA database is licensed under CC BY 4.0.
https://mona.fiehnlab.ucdavis.edu/documentation/license
3458237
46
MassBank of North America (MoNA)
PS039602
Cyanidin chloride
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 32 MS data records(32 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%22VEVZSMAEJFVWIL-UHFFFAOYSA-O%22%27
The content of the MoNA database is licensed under CC BY 4.0.
https://mona.fiehnlab.ucdavis.edu/documentation/license
8285384
47
MassBank of North America (MoNA)
PS039606
Cyanidin chloride
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 32 MS data records(32 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%22VEVZSMAEJFVWIL-UHFFFAOYSA-O%22%27
The content of the MoNA database is licensed under CC BY 4.0.
https://mona.fiehnlab.ucdavis.edu/documentation/license
8285385
48
NMRShiftDB
20051774
NMRShiftDB(2) is a NMR database (web database) for organic structures and their nuclear magnetic resonance (nmr) spectra. It allows for spectrum prediction (13C, 1H and other nuclei) as well as for searching spectra, structures and other properties. http://nmrshiftdb.nmr.uni-koeln.de/
https://pubchem.ncbi.nlm.nih.gov/substance/8003075
6440444
50
Protein Data Bank in Europe (PDBe)
HWB
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/HWB
8762708
51
PubChem
covid19_l_1352
https://pubchem.ncbi.nlm.nih.gov
9050048
52
RCSB Protein Data Bank (RCSB PDB)
128861
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
13135430
53
SpectraBase
1NQUsIFsotO
CYANIDIN
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/1NQUsIFsotO
4521629
54
SpectraBase
CFHX1eeYFDW
VEVZSMAEJFVWIL-UHFFFAOYSA-O
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/CFHX1eeYFDW
4521630
55
Wikidata
Q417606
Cyanidin
Link to the compound information in Wikidata.
https://www.wikidata.org/wiki/Q417606
CCZero
https://creativecommons.org/publicdomain/zero/1.0/
16293918
56
Wikipedia
wdQ417606
Cyanidin
Link to the compound information in Wikipedia.
https://en.wikipedia.org/wiki/Cyanidin
17360467
57
PubChem
PubChem
Data deposited in or computed by PubChem
https://pubchem.ncbi.nlm.nih.gov
58
Medical Subject Headings (MeSH)
67017154
cyanidin
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/67017154
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
59
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
60
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
61
KEGG
br08002
Lipids
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?br08002.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
62
KEGG
br08003
Phytochemical compounds
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?br08003.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
63
LIPID MAPS
LM
Lipid Classification
The LIPID MAPS comprehensive classification system for lipids is comprised of eight lipid categories: Fatty acyls (FA), Glycerolipids (GL), Glycerophospholipids (GP), Sphingolipids (SP), Sterol lipids (ST), Prenol lipids (PR), Saccharolipids (SL) and Polyketides (PK). Each lipid category has its own sublassification hierarchy.
https://www.lipidmaps.org/
65
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
66
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
67
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/
68
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/
69
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
72
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
73
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/
74
PATENTSCOPE (WIPO)
SID 390088840
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/390088840