Dataset

Cyanidin-3-O-galactoside

This MassBank record with Accession MSBNK-RIKEN-PR302222 contains the MS2 mass spectrum of Cyanidin-3-O-galactoside with the InChIkey RKWHWFONKJEUEF-WVXKDWSHSA-O.

Chemical Info

InChI	InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17+,18+,19-,21-/m1/s1
SMILES	OC[C@H]1O[C@@H](OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O
InChI Key	RKWHWFONKJEUEF-WVXKDWSHSA-O
Molecular Formula	[C21H21O11]+
Exact Mass	449.388 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR302222
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T20:35:06.649999
MetadataModified	2025-02-09T18:39:47.952778
MetadataPublished	2019-03-28
Related Molecule

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
10403	Brenda
41207	Brenda
HMDB0037977	Human Metabolome Database
ZINC000004097731	ZINC
MTBLC27475	Metabolights
77054	Brenda
SCHEMBL1097555	SureChEMBL
15216003	PubChem: Thomson Pharma
27661-36-5	ACToR
PD007632	ProbesDrugs
LMPK12010095	LipidMaps
60021625	NMRShiftDB
441699	PubChem
CHEMBL1197952	ChEMBL
C08647	KEGG Ligand
27475	ChEBI
J237.991K	Nikkaji
YM35G4AYEY	FDA SRS
CB82149666	ChemicalBook
The data in this table is sourced from UniChem at EBI.