Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	44890
Common Name:	Anthocyanidins
Systematic Name:	2-phenyl-1$l^{4}-chromen-1-ylium
RefMet Name:	Anthocyanin
Synonyms:	[PubChem Synonyms]
Exact Mass:	207.0810 (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:	C15H11O
InChIKey:	NWKFECICNXDNOQ-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Flavonoids
LIPID MAPS subclass:	Anthocyanidins
SMILES:	c1ccc(cc1)c1ccc2ccccc2[o+]1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	145858
CHEBI ID:	36121
HMDB ID:	HMDB0031460
KEGG ID:	C15549
Chemspider ID:	128674
Plant Metabolite Hub(Pmhub):	MS000024657

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