Structure Database (LMSD)
Common Name
Taurolithocholate sulfate
Systematic Name
N-(3α-hydroxy-5β-cholan-24-oyl)-taurine 3-sulfate
Synonyms
- 3-Sulfotaurolithocholic acid
- 3S-TLCA
- TLCA3S
- TLC-S
3D model of Taurolithocholate sulfate
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)
HSNPMXROZIQAQD-GBURMNQMSA-N
InChi (Click to copy)
InChI=1S/C26H45NO8S2/c1-17(4-9-24(28)27-14-15-36(29,30)31)21-7-8-22-20-6-5-18-16-19(35-37(32,33)34)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23H,4-16H2,1-3H3,(H,27,28)(H,29,30,31)(H,32,33,34)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1
SMILES (Click to copy)
[C@]12(CC[C@]([H])([C@H](C)CCC(=O)NCCS(=O)(=O)O)[C@@]1(C)CC[C@]1([H])[C@@]3(C)CC[C@@H](OS(=O)(O)=O)C[C@@]3([H])CC[C@]12[H])[H]
References
Calculated Physicochemical Properties
Heavy Atoms
37
Rings
4
Aromatic Rings
0
Rotatable Bonds
9
Van der Waals Molecular Volume
524.62
Topological Polar Surface Area
147.07
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
9
logP
7.61
Molar Refractivity
140.77
Admin
Created at
-
Updated at
1st Mar 2024