Structure Database (LMSD)
Systematic Name
5β-Cholestane-3α,7α,12α-triol
Synonyms
LM ID
LMST04030035
Formula
Exact Mass
Calculate m/z
420.360345
Sum Composition
Status
Active
3D model of
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-XJZYBRFWSA-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
Homo sapiens
(#9606)
Mammalia
(#40674)
Bile alcohol profiles in bile, urine, and feces of a patient with cerebrotendinous xanthomatosis.,
J Biochem, 1986
J Biochem, 1986
Pubmed ID:
3700361
Other Databases
KEGG ID
HMDB ID
CHEBI ID
LIPIDBANK ID
BBA0347
PubChem CID
SwissLipids ID
GuidePharm 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
6.27
Molar Refractivity
123.39
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
1st Aug 2024