Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	22130
Common Name:	Kolaflavanone
Systematic Name:	(2R,3R)-8-[(2S,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
RefMet Name:	Kolaflavanone
Synonyms:	[PubChem Synonyms]
Exact Mass:	588.1268 (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:	C31H24O12
InChIKey:	GJWXCPDVDRIBKP-CNTBMXMRSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Flavonoids [PK12]
LIPID MAPS subclass:	Biflavonoids and polyflavonoids [PK1204]
SMILES:	COc1ccc(cc1O)[C@@H]1[C@H](C(=O)c2c(cc(c([C@H]3C(=O)c4c(cc(cc4O[C@@H]3c3ccc(cc3)O)O)O)c2O1)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:	155169
LIPID MAPS ID:	LMPK12040002
CHEBI ID:	28521
HMDB ID:	HMDB0253817
KEGG ID:	C09761
Plant Metabolite Hub(Pmhub):	MS000021000

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