Structure Database (LMSD)
Common Name
Deoxycholic acid
Systematic Name
3α,12α-Dihydroxy-5β-cholan-24-oic Acid
Synonyms
- DCA
LM ID
LMST04010040
Formula
Exact Mass
Calculate m/z
392.29266
Sum Composition
Status
Active
3D model of Deoxycholic 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)
KXGVEGMKQFWNSR-LLQZFEROSA-N
InChi (Click to copy)
InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/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)CCC(O)=O)CC[C@@]4([H])[C@]3([H])CC[C@]2([H])C[C@H](O)C1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Homo sapiens
(#9606)
Mammalia
(#40674)
Naturally Occurring Bile Acids and Alcohols and Their Origins,
The Bile Acids Chemistry, Physiology, and Metabolism, 1971
The Bile Acids Chemistry, Physiology, and Metabolism, 1971
Other Databases
Wikipedia
KEGG ID
HMDB ID
CHEBI ID
LIPIDBANK ID
BBA0040
PubChem CID
SwissLipids ID
Cayman ID
PDB ID
GuidePharm ID
Calculated Physicochemical Properties
Heavy Atoms
28
Rings
4
Aromatic Rings
0
Rotatable Bonds
4
Van der Waals Molecular Volume
406.84
Topological Polar Surface Area
77.76
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
5.05
Molar Refractivity
109.67
Admin
Created at
-
Updated at
29th Feb 2024