Structure Database (LMSD)
Common Name
N-methyltaurocholic acid
Systematic Name
3α,7α,12α-trihydroxy-5β-cholan-24-oyl-N-methyltaurine
Synonyms
- cholyl-N-methyltaurine
3D model of N-methyltaurocholic 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)
HYUKAHONVNJDBF-OCCHXLOTSA-N
InChi (Click to copy)
InChI=1S/C27H47NO7S/c1-16(5-8-24(32)28(4)11-12-36(33,34)35)19-6-7-20-25-21(15-23(31)27(19,20)3)26(2)10-9-18(29)13-17(26)14-22(25)30/h16-23,25,29-31H,5-15H2,1-4H3,(H,33,34,35)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26+,27-/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(N(C)CCS(O)(=O)=O)=O)CC[C@@]21[H])[H]
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Pygoplites diacanthus
(#109741)
Actinopteri
(#186623)
N-Methyltaurine N-acyl amidated bile acids and deoxycholic acid in the bile of angelfish (Pomacanthidae): a novel bile acid profile in Perciform fish.,
Steroids, 2014
Steroids, 2014
Pubmed ID:
24291417
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
36
Rings
4
Aromatic Rings
Rotatable Bonds
7
Van der Waals Molecular Volume
514.62
Topological Polar Surface Area
135.37
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
8
logP
5.39
Molar Refractivity
138.88
Admin
Created at
6th May 2022
Updated at
6th May 2022