Structure Database (LMSD)
Common Name
Taurochenodeoxycholic acid 3-sulfate
Systematic Name
N-(3α,7α-dihydroxy-5β-cholan-24-oyl)-taurine 3-sulfate
Synonyms
- Taurochenodeoxycholate-3-sulfate
3D model of Taurochenodeoxycholic acid 3-sulfate
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
String Representations
InChiKey (Click to copy)
GLVWZDCWCRWVFM-BJLOMENOSA-N
InChi (Click to copy)
InChI=1S/C26H45NO9S2/c1-16(4-7-23(29)27-12-13-37(30,31)32)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(36-38(33,34)35)14-17(25)15-22(24)28/h16-22,24,28H,4-15H2,1-3H3,(H,27,29)(H,30,31,32)(H,33,34,35)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1
SMILES (Click to copy)
[C@]12([C@H](O)C[C@]3([H])C[C@H](OS(=O)(=O)O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCC(=O)NCCS(=O)(O)=O)CC[C@@]21[H])[H]
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
38
Rings
4
Aromatic Rings
0
Rotatable Bonds
9
Van der Waals Molecular Volume
533.41
Topological Polar Surface Area
167.30
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
10
logP
6.87
Molar Refractivity
142.67
Admin
Created at
-
Updated at
23rd Mar 2021