Structure Database (LMSD)
Common Name
tauro-delta-22-beta-muricholic acid
Systematic Name
N-(3α,6β,7β-Trihydroxy-5β-22-cholen-24-oyl)-taurine
Synonyms
LM ID
LMST05040025
Formula
Exact Mass
Calculate m/z
513.276026
Sum Composition
Status
Active
3D model of tauro-delta-22-beta-muricholic 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)
JZAIXDCPNUAWTQ-KAJAMYNGSA-N
InChi (Click to copy)
InChI=1S/C26H43NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h4,7,15-20,22-24,28,30-31H,5-6,8-14H2,1-3H3,(H,27,29)(H,32,33,34)/b7-4+/t15-,16-,17-,18+,19+,20+,22+,23+,24-,25-,26-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)/C=C/C(NCCS(O)(=O)=O)=O)CC[C@@]4([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]2([H])C[C@H](O)C1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Rattus norvegicus
(#10116)
Mammalia
(#40674)
Taurine conjugate of 3 alpha,6 beta,7 beta-trihydroxy-5 beta,22-cholen-24-oic acid (tauro-delta 22-beta-muricholate): the major bile acid in the serum of female rats treated with alpha-naphthylisothiocyanate and its secretion by liver slices.,
J Lipid Res, 1993
J Lipid Res, 1993
Pubmed ID:
8496661
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
35
Rings
4
Aromatic Rings
Rotatable Bonds
6
Van der Waals Molecular Volume
494.68
Topological Polar Surface Area
144.16
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
8
logP
4.82
Molar Refractivity
134.16
Admin
Created at
27th Feb 2024
Updated at
24th Apr 2024