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
No other lipid differing only in stereochemistry/bond geometry found
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
Category
Main Class
Sub Class
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
18th Sep 2024