Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	62931
Common Name:	9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid
Systematic Name:	3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxooctahydro-1H-inden-4-yl]propanoic acid
RefMet Name:	9,17-Dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	238.1205 (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:	C13H18O4
InChIKey:	PCCFNLPWOFTZPJ-RVBZMBCESA-N
LIPID MAPS Category:	Fatty Acyls
LIPID MAPS mainclass:	Fatty acids
LIPID MAPS subclass:	Fatty acids
SMILES:	C[C@]12CCC(=O)[C@@H](CCC(=O)O)[C@@H]1CCC2=O
Studies:	Available studies (via RefMet name)

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PubChem CID:	11770512
CHEBI ID:	63741

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