Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	36828
Common Name:	3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al
Systematic Name:	3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al
RefMet Name:	3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al
Synonyms:	(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxycholestan-26-al; 3,7,12-trihydroxycholestan-26-al; 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-al; 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al [PubChem Synonyms]
Exact Mass:	434.3396 (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:	C27H46O4
InChIKey:	USFJGINJGUIFSY-XZULNKEGSA-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(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)C=O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	439479
LIPID MAPS ID:	LMST04030164
CHEBI ID:	16466
HMDB ID:	HMDB0003533
KEGG ID:	C01301
Chemspider ID:	388578
MetaCyc ID:	3-ALPHA7-ALPHA12-ALPHA-TRIHYDROX
Plant Metabolite Hub(Pmhub):	MS000017203

Calculated physicochemical properties (?):

Heavy Atoms:	31
Rings:	4
Aromatic Rings:	0
Rotatable Bonds:	6
van der Waals Molecular volume:	458.74 Å3 molecule-1
Toplogical Polar Sufrace Area:	77.76 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	4
logP:	5.45
Molar Refractivity:	123.78
Fraction sp3 Carbons:	0.96
sp3 Carbons:	26

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME pathways containing this metabolite

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