Structure Database (LMSD)
Common Name
Taurolithocholic acid 3-glucuronide
Systematic Name
N-(3α-hydroxy-5β-cholan-24-oyl)-taurine 3-β-D-glucuronide
Synonyms
- (3alpha,5beta)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-beta-D-Glucopyranosiduronic acid
3D model of Taurolithocholic acid 3-glucuronide
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)
YRKZDONPVFEWNN-QKVSQZBWSA-N
InChi (Click to copy)
InChI=1S/C32H53NO11S/c1-17(4-9-24(34)33-14-15-45(40,41)42)21-7-8-22-20-6-5-18-16-19(10-12-31(18,2)23(20)11-13-32(21,22)3)43-30-27(37)25(35)26(36)28(44-30)29(38)39/h17-23,25-28,30,35-37H,4-16H2,1-3H3,(H,33,34)(H,38,39)(H,40,41,42)/t17-,18-,19-,20+,21-,22+,23+,25+,26+,27-,28+,30-,31+,32-/m1/s1
SMILES (Click to copy)
C[C@@H]([C@@]1([H])CC[C@]2([H])[C@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])[C@]1(C)CC[C@@H](O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(O)=O)O1)C2)CCC(=O)NCCS(O)(=O)=O
References
Calculated Physicochemical Properties
Heavy Atoms
45
Rings
5
Aromatic Rings
0
Rotatable Bonds
10
Van der Waals Molecular Volume
621.28
Topological Polar Surface Area
201.99
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
12
logP
5.88
Molar Refractivity
166.19
Admin
Created at
-
Updated at
27th Jun 2019