Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	25366
Common Name:	Velloquercetin
Systematic Name:	7-(3,4-dihydroxyphenyl)-4,6-dihydroxy-2-prop-1-en-2-yl-2,3-dihydrofuro[3,2-g]chromen-5-one
RefMet Name:	Velloquercetin
Synonyms:	[PubChem Synonyms]
Exact Mass:	368.0896 (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:	C20H16O7
InChIKey:	YFDRNZOCVRPNBL-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Flavonoids [PK12]
LIPID MAPS subclass:	Flavones and Flavonols [PK1211]
SMILES:	C=C(C)C1Cc2c(cc3c(c2O)c(=O)c(c(c2ccc(c(c2)O)O)o3)O)O1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442663
LIPID MAPS ID:	LMPK12112283
CHEBI ID:	9941
KEGG ID:	C10194
EPA CompTox DB:	DTXCID701320119
Plant Metabolite Hub(Pmhub):	MS000201778

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