Structure Database (LMSD)
Common Name
3alpha,7alpha,12alpha-trihydroxycholestane
Systematic Name
5α-Cholestane-3α,7α,12α-triol
Synonyms
LM ID
LMST04030134
Formula
Exact Mass
Calculate m/z
420.360345
Sum Composition
Status
Active
3D model of 3alpha,7alpha,12alpha-trihydroxycholestane
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
RIVQQZVHIVNQFH-VWNQJKBXSA-N
InChi (Click to copy)
InChI=1S/C27H48O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-25,28-30H,6-15H2,1-5H3/t17-,18-,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)CCCC(C)C)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]2([H])C[C@H](O)C1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Dipsosaurus dorsalis
(#51217)
Lepidosauria
(#8504)
Conversion of 7-alpha,12-alpha-dihydroxycholest-4-en-3-one to 5-alpha-cholestane-3-alpha, 7-alpha,12-alpha-triol by iguana liver microsomes.,
J Lipid Res, 1968
J Lipid Res, 1968
Pubmed ID:
5640503
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
30
Rings
4
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
452.59
Topological Polar Surface Area
60.69
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
3
logP
6.27
Molar Refractivity
123.39
Admin
Created at
-
Updated at
5th Feb 2024