Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	36433
Common Name:	3alpha-Hydroxy-7,12-dioxo-5beta-cholan-24-oic acid
Systematic Name:	3alpha-Hydroxy-7,12-dioxo-5beta-cholan-24-oic Acid
RefMet Name:	7,12-Diketolithocholic acid
Synonyms:	7,12-Diketo-LCA; 7,12 DKCA [PubChem Synonyms]
Exact Mass:	404.2563 (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:	C24H36O5
InChIKey:	MAFJMPFLJJCSTB-FQBQTYDJSA-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]
Massbank MS spectra:	View MS spectra
SMILES:	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]1(C)CC[C@H](C[C@H]1CC3=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3080560
LIPID MAPS ID:	LMST04010192
CHEBI ID:	138389

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