Structure Database (LMSD)
Common Name
Cholic acid
Systematic Name
3α,7α,12α-trihydroxy-5β-cholan-24-oic acid
Synonyms
- Cholic Acid
- CA
LM ID
LMST04010001
Formula
Exact Mass
Calculate m/z
408.287575
Sum Composition
Status
Active
3D model of Cholic acid
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)
BHQCQFFYRZLCQQ-OELDTZBJSA-N
InChi (Click to copy)
InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
SMILES (Click to copy)
[C@]12([C@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@@]1([H])C[C@H](O)[C@]1(C)[C@@]([H])([C@@](C)([H])CCC(O)=O)CC[C@@]21[H])[H]
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Homo sapiens
(#9606)
Mammalia
(#40674)
The structure of sodium 3α,7α,12α-trihydroxy-5β-cholan-24-oate monohydrate (sodium cholate monohydrate),
Acta Cryst B, 1980
Acta Cryst B, 1980
Other Databases
Wikipedia
KEGG ID
HMDB ID
CHEBI ID
LIPIDBANK ID
BBA0084
PubChem CID
SwissLipids ID
Cayman ID
PDB ID
GuidePharm ID
Calculated Physicochemical Properties
Heavy Atoms
29
Rings
4
Aromatic Rings
0
Rotatable Bonds
4
Van der Waals Molecular Volume
415.63
Topological Polar Surface Area
97.99
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
5
logP
4.31
Molar Refractivity
111.57
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
12th Feb 2024