Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	36785
Common Name:	7alpha,12alpha-Dihydroxy-5beta-cholestan-3-one
Systematic Name:	7alpha,12alpha-Dihydroxy-5beta-cholestan-3-one
RefMet Name:	7alpha,12alpha-Dihydroxy-5beta-cholestan-3-one
Synonyms:	[PubChem Synonyms]
Exact Mass:	418.3447 (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:	C27H46O3
InChIKey:	HHVQPBXBALLUDF-QORHGLQKSA-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)CCC(=O)C[C@H]1C[C@H]3O
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:	5284271
LIPID MAPS ID:	LMST04030113
CHEBI ID:	2288
HMDB ID:	HMDB0006887
KEGG ID:	C05453
MetaCyc ID:	CPD-10503
EPA CompTox DB:	DTXCID60829916
Plant Metabolite Hub(Pmhub):	MS000018721

Calculated physicochemical properties (?):

Heavy Atoms:	30
Rings:	4
Aromatic Rings:	0
Rotatable Bonds:	5
van der Waals Molecular volume:	449.95 Å3 molecule-1
Toplogical Polar Sufrace Area:	57.53 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	3
logP:	6.19
Molar Refractivity:	121.88
Fraction sp3 Carbons:	0.96
sp3 Carbons:	26

Human Pathway links:

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