Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	36355
Common Name:	1beta-Hydroxycholic acid
Systematic Name:	1beta,3alpha,7alpha,12alpha-tetrahydroxy-5beta-cholan-24-oic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	424.2825 (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:	C24H40O6
InChIKey:	UYVVLXVBEQAATF-WAIVXGPNSA-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]
MoNA MS spectra:	View MS spectra
SMILES:	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@]1(C)[C@@H](C[C@@H](C[C@H]1O)O)C[C@H]3O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5283893
LIPID MAPS ID:	LMST04010114
HMDB ID:	HMDB0000307
Chemspider ID:	4446981
METLIN ID:	5296

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