Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	22630
Common Name:	Cyclokievitone
Systematic Name:	3-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-2,3-dihydropyrano[2,3-h]chromen-4-one
RefMet Name:	Cyclokievitone
Synonyms:	[PubChem Synonyms]
Exact Mass:	354.1103 (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:	C20H18O6
InChIKey:	AWLFGFDTGPLHKG-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Flavonoids [PK12]
LIPID MAPS subclass:	Isoflavonoids [PK1205]
SMILES:	CC1(C)C=Cc2c(cc(c3C(=O)C(COc23)c2ccc(cc2O)O)O)O1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	156777
LIPID MAPS ID:	LMPK12050493
CHEBI ID:	4019
HMDB ID:	HMDB0033983
KEGG ID:	C10207
Chemspider ID:	138019
Plant Metabolite Hub(Pmhub):	MS000021456
PhytoHub ID:	PHUB001713

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