Structure Database (LMSD)
Common Name
Chenodeoxycholic acid sulfate
Systematic Name
3α,7α-Dihydroxy-5β-cholan-24-oic acid 7-sulfate
Synonyms
LM ID
LMST05020026
Formula
Exact Mass
Calculate m/z
472.249476
Sum Composition
Status
Curated
3D model of Chenodeoxycholic acid 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)
DPVCTIYTPXYDMQ-BSWAIDMHSA-N
InChi (Click to copy)
InChI=1S/C24H40O7S/c1-14(4-7-21(26)27)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)31-32(28,29)30/h14-20,22,25H,4-13H2,1-3H3,(H,26,27)(H,28,29,30)/t14-,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])CC[C@]1(C)[C@@]([H])([C@]([H])(C)CCC(=O)O)CC[C@@]21[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
17th Sep 2024