Structure Database (LMSD)
Common Name
5alpha,6alpha-dihydroxycholestanol
Systematic Name
cholestane-3β,5α,6α-triol
Synonyms
LM ID
LMST01010510
Formula
Exact Mass
Calculate m/z
420.360345
Sum Composition
Status
Active
3D model of 5alpha,6alpha-dihydroxycholestanol
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)
YMMFNKXZULYSOQ-ZEQHCUNVSA-N
InChi (Click to copy)
InChI=1S/C27H48O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28-30H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24+,25-,26-,27+/m1/s1
SMILES (Click to copy)
[C@]12(C[C@H](O)[C@@]3(O)C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCCC(C)C)CC[C@@]21[H])[H]
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Homo sapiens
(#9606)
Mammalia
(#40674)
The oxysterols cholest-5-ene-3 beta,4 alpha-diol, cholest-5-ene-3 beta,4 beta-diol and cholestane-3 beta,5 alpha,6 alpha-triol are formed during in vitro oxidation of low density lipoprotein, and are present in human atherosclerotic plaques.,
Biochim Biophys Acta, 1996
Biochim Biophys Acta, 1996
Pubmed ID:
8695664
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
30
Rings
4
Aromatic Rings
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
6.41
Molar Refractivity
123.46
Admin
Created at
3rd Mar 2022
Updated at
3rd Mar 2022