Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	22595
Common Name:	(+-)-5-Deoxykievitone
Systematic Name:	3-(2,4-dihydroxyphenyl)-7-hydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
RefMet Name:	5-Deoxykievitone
Synonyms:	[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:	JIJYZALGIIQXKE-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Flavonoids [PK12]
LIPID MAPS subclass:	Isoflavonoids [PK1205]
MoNA MS spectra:	View MS spectra
SMILES:	CC(=CCc1c(ccc2C(=O)C(COc12)c1ccc(cc1O)O)O)C
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442770
LIPID MAPS ID:	LMPK12050458
CHEBI ID:	63
HMDB ID:	HMDB0034214
KEGG ID:	C10418
Chemspider ID:	391110
EPA CompTox DB:	DTXCID00964395
Plant Metabolite Hub(Pmhub):	MS000015112

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