Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	71552
Common Name:	Delphinidin
Systematic Name:	2-(3,4,5-trihydroxyphenyl)-1-benzopyrylium-3,5,7-triol;chloride
RefMet Name:	Delphinidin
Synonyms:	[PubChem Synonyms]
Exact Mass:	338.0190 (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:	C15H11ClO7
InChIKey:	FFNDMZIBVDSQFI-UHFFFAOYSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Flavonoids [C0000334]
ClassyFire subclass:	Hydroxyflavonoids [C0002991]
ClassyFire direct parent:	7-hydroxyflavonoids [C0002993]
MoNA MS spectra:	View MS spectra
SMILES:	c1c(cc(c(c1O)O)O)c1c(cc2c(cc(cc2[o+]1)O)O)O.[Cl-]
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	68245
CHEBI ID:	698494
HMDB ID:	HMDB0003074
KEGG ID:	C05908
Plant Metabolite Hub(Pmhub):	MS000010065

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