Structure Database (LMSD)
Common Name
Taurochenodeoxycholic acid 7-sulfate
Systematic Name
N-(3α,7α-dihydroxy-5β-cholan-24-oyl)-taurine 7-sulfate
Synonyms
- Taurochenodeoxycholate-7-sulfate
No other lipid differing only in stereochemistry/bond geometry found
3D model of Taurochenodeoxycholic acid 7-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)
WTKQKSAFONWCMW-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(28)14-17(25)15-22(24)36-38(33,34)35/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](OS(=O)(O)=O)C[C@]3([H])C[C@H](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]
References
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
1st Apr 2021