Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	36717
Common Name:	5beta-Cholestane-3alpha,7alpha,12alpha-triol
Systematic Name:	5beta-Cholestane-3alpha,7alpha,12alpha-triol
Synonyms:	[PubChem Synonyms]
Exact Mass:	420.3603 (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:	C27H48O3
InChIKey:	RIVQQZVHIVNQFH-XJZYBRFWSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Bile acids and derivatives [ST04]
LIPID MAPS subclass:	C27 bile acids, alcohols, and derivatives [ST0403]
SMILES:	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	160520
LIPID MAPS ID:	LMST04030035
CHEBI ID:	16496
HMDB ID:	HMDB0001457
KEGG ID:	C05454
Chemspider ID:	141053
METLIN ID:	6254
MetaCyc ID:	5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP
Plant Metabolite Hub(Pmhub):	MS000018722

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