Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69302
Common Name:	Glepidotin B
Systematic Name:	(2R,3R)-3,5,7-trihydroxy-8-(3-methylbut-2-enyl)-2-phenyl-chroman-4-one
RefMet Name:	Glepidotin B
Synonyms:	AC1L9CRN; CTK3E8972; C09753 [PubChem Synonyms]
Exact Mass:	340.1311 (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:	C20H20O5
InChIKey:	ATJOIGKHVRPLSM-RBUKOAKNSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Flavonoids [C0000334]
ClassyFire subclass:	Flavans [C0000337]
ClassyFire direct parent:	8-prenylated flavanones [C0003508]
SMILES:	CC(=CCc1c(cc(c2C(=O)[C@@H]([C@@H](c3ccccc3)Oc12)O)O)O)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442411
KEGG ID:	C09753
EPA CompTox DB:	DTXCID30964308
Plant Metabolite Hub(Pmhub):	MS000020994

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