Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	21386
Common Name:	Peonidin
Systematic Name:	2-(4-hydroxy-3-methoxyphenyl)chromenylium-3,5,7-triol
RefMet Name:	Peonidin
Synonyms:	[PubChem Synonyms]
Exact Mass:	301.0712 (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:	C16H13O6
InChIKey:	XFDQJKDGGOEYPI-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(ccc1O)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:	441773
LIPID MAPS ID:	LMPK12010006
CHEBI ID:	75314
HMDB ID:	HMDB0125117
KEGG ID:	C08726
Plant Metabolite Hub(Pmhub):	MS000010064
PhytoHub ID:	PHUB002694

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