Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	36402
Common Name:	7alpha-Hydroxy-3-oxo-5beta-cholan-24-oic acid
Systematic Name:	7alpha-Hydroxy-3-oxo-5beta-cholan-24-oic Acid
RefMet Name:	3-Ketochenodeoxycholic acid
Synonyms:	3-Keto-CDCA; 5beta-CA-7alpha-ol-3-one [PubChem Synonyms]
Exact Mass:	390.2770 (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:	C24H38O4
InChIKey:	KNVADAPHVNKTEP-CIGXQKLNSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Bile acids and derivatives [ST04]
LIPID MAPS subclass:	C24 bile acids, alcohols, and derivatives [ST0401]
SMILES:	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CCC(=O)C[C@H]1C[C@H]3O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5283932
LIPID MAPS ID:	LMST04010161
CHEBI ID:	88097
HMDB ID:	HMDB0000503

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