Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	48057
Common Name:	Kievitone hydrate
Systematic Name:	3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-hydroxy-3-methylbutyl)-3,4-dihydro-2H-1-benzopyran-4-one
RefMet Name:	Kievitone hydrate
Synonyms:	[PubChem Synonyms]
Exact Mass:	374.1366 (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:	C20H22O7
InChIKey:	QISUKJAAXYVLMA-UHFFFAOYSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Isoflavonoids [C0002506]
ClassyFire subclass:	Isoflavans [C0001612]
ClassyFire direct parent:	8-prenylated isoflavanones [C0003527]
SMILES:	CC(C)(CCc1c(cc(c2C(=O)C(COc12)c1ccc(cc1O)O)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:	188458
CHEBI ID:	17529
HMDB ID:	HMDB0038111
KEGG ID:	C02549
Chemspider ID:	163792
MetaCyc ID:	CPD-34
Plant Metabolite Hub(Pmhub):	MS000017593

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