Structure Database (LMSD)
Common Name
3-Sulfodeoxycholic acid
Systematic Name
3α,12α-Dihydroxy-5β-cholan-24-oic acid 3-sulfate
Synonyms
LM ID
LMST05020038
Formula
Exact Mass
Calculate m/z
472.249477
Sum Composition
Status
Active
3D model of 3-Sulfodeoxycholic acid
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)
ARGCPGOJOKCMSW-PRIGKXSZSA-N
InChi (Click to copy)
InChI=1S/C24H40O7S/c1-14(4-9-22(26)27)18-7-8-19-17-6-5-15-12-16(31-32(28,29)30)10-11-23(15,2)20(17)13-21(25)24(18,19)3/h14-21,25H,4-13H2,1-3H3,(H,26,27)(H,28,29,30)/t14-,15-,16-,17+,18?,19+,20+,21+,23+,24-/m1/s1
SMILES (Click to copy)
[C@]12(CC[C@]3([H])C[C@H](OS(O)(=O)=O)CC[C@]3(C)[C@@]1([H])C[C@H](O)[C@]1(C)C([C@]([H])(C)CCC(=O)O)CC[C@@]21[H])[H]
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
32
Rings
4
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
451.72
Topological Polar Surface Area
121.13
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
7
logP
6.13
Molar Refractivity
119.99
Admin
Created at
-
Updated at
8th Aug 2024