Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	46382
Common Name:	(-)-cis-Rotenolone
Systematic Name:	(1R,6R,13R)-13-hydroxy-16,17-dimethoxy-6-(prop-1-en-2-yl)-2,7,20-trioxapentacyclo[11.8.0.0^{3,11}.0^{4,8}.0^{14,19}]henicosa-3,8,10,14(19),15,17-hexaen-12-one
RefMet Name:	cis-Rotenolone
Synonyms:	[PubChem Synonyms]
Exact Mass:	410.1366 (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:	C23H22O7
InChIKey:	JFVKWCYZKMUTLH-AYPBNUJASA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Isoflavonoids [C0002506]
ClassyFire subclass:	Rotenoids [C0001607]
ClassyFire direct parent:	Rotenones [C0003528]
MoNA MS spectra:	View MS spectra
SMILES:	C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(c(cc4[C@@]2(C3=O)O)OC)OC)O1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	68184
HMDB ID:	HMDB0034145
KEGG ID:	C10464
Chemspider ID:	61491
Plant Metabolite Hub(Pmhub):	MS000011497

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