Structure Database (LMSD)
Common Name
Nordeoxycholic acid
Systematic Name
24-nor-3α,12α-dihydroxy-5β-cholan-23-oic acid
Synonyms
- 23-norDCA
- 23-Nordeoxycholic acid
- 23-NDCA
LM ID
LMST04060020
Formula
Exact Mass
Calculate m/z
378.27701
Sum Composition
Status
Active
3D model of Nordeoxycholic 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)
PLRQOCVIINWCFA-AHFDLSHQSA-N
InChi (Click to copy)
InChI=1S/C23H38O4/c1-13(10-21(26)27)17-6-7-18-16-5-4-14-11-15(24)8-9-22(14,2)19(16)12-20(25)23(17,18)3/h13-20,24-25H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17-,18+,19+,20+,22+,23-/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)CC(=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
Rattus norvegicus
(#10116)
Mammalia
(#40674)
Turnover of bile acids in liver, serum and caecal content by high-fat diet feeding affects hepatic steatosis in rats.,
Biochim Biophys Acta Mol Cell Biol Lipids, 2019
Biochim Biophys Acta Mol Cell Biol Lipids, 2019
Pubmed ID:
31170503
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
27
Rings
4
Aromatic Rings
0
Rotatable Bonds
3
Van der Waals Molecular Volume
389.54
Topological Polar Surface Area
77.76
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
4.66
Molar Refractivity
105.05
Admin
Created at
-
Updated at
27th Feb 2024