Structure Database (LMSD)
Common Name
7-Sulfocholic acid
Systematic Name
3α,7α,12α-Trihydroxy-5β-cholan-24-oic acid 7-sulfate
Synonyms
LM ID
LMST05020039
Formula
Exact Mass
Calculate m/z
488.244392
Sum Composition
Status
Active
3D model of 7-Sulfocholic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
RRVLNNMINXAIKC-OELDTZBJSA-N
InChi (Click to copy)
InChI=1S/C24H40O8S/c1-13(4-7-21(27)28)16-5-6-17-22-18(12-20(26)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)32-33(29,30)31/h13-20,22,25-26H,4-12H2,1-3H3,(H,27,28)(H,29,30,31)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
SMILES (Click to copy)
[C@@]12([H])[C@H](OS(O)(=O)=O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@@]1([H])C[C@H](O)[C@]1(C)[C@@]([H])([C@]([H])(C)CCC(=O)O)CC[C@@]21[H]
References
Calculated Physicochemical Properties
Heavy Atoms
33
Rings
4
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
460.51
Topological Polar Surface Area
141.36
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
8
logP
5.39
Molar Refractivity
121.89
Admin
Created at
-
Updated at
27th Jun 2019