Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	21384
Common Name:	Malvidin
Systematic Name:	2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3,5,7-triol
RefMet Name:	Malvidin
Synonyms:	[PubChem Synonyms]
Exact Mass:	331.0818 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C17H15O7
InChIKey:	KZMACGJDUUWFCH-UHFFFAOYSA-O
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Flavonoids [PK12]
LIPID MAPS subclass:	Anthocyanidins [PK1201]
Massbank MS spectra:	View MS spectra
SMILES:	COc1cc(cc(c1O)OC)c1c(cc2c(cc(cc2[o+]1)O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	159287
LIPID MAPS ID:	LMPK12010004
CHEBI ID:	6674
HMDB ID:	HMDB0131420
KEGG ID:	C08716
EPA CompTox DB:	DTXCID6069113
Plant Metabolite Hub(Pmhub):	MS000015920
PhytoHub ID:	PHUB001455

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y