Structure Database (LMSD)
Common Name
5alpha,6beta-dihydroxycholestanol
Systematic Name
cholestane-3β,5α,6β-triol
Synonyms
LM ID
LMST01010052
Formula
Exact Mass
Calculate m/z
420.360345
Sum Composition
Status
Active
3D model of 5alpha,6beta-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-RUXQDQFYSA-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)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCCC(C)C)CC[C@@]4([H])[C@]3([H])C[C@@H](O)[C@@]2(O)C[C@@H](O)C1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Rattus norvegicus
(#10116)
Mammalia
(#40674)
Formation and metabolism in vitro of 5,6-epoxides of cholesterol and beta-sitosterol.,
J Lipid Res, 1974
J Lipid Res, 1974
Pubmed ID:
4152888
Other Databases
KEGG ID
HMDB ID
CHEBI ID
LIPIDBANK ID
SST9037
PubChem CID
Cayman ID
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
6.41
Molar Refractivity
123.46
Reactions
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Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
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Admin
Created at
-
Updated at
16th Jan 2024