Structure Database (LMSD)
Common Name
Chenodeoxycholic acid disulfate
Systematic Name
3α,7α-Dihydroxy-5β-cholan-24-oic acid 3,7-disulfate
Synonyms
No other lipid differing only in stereochemistry/bond geometry found
3D model of Chenodeoxycholic acid disulfate
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)
BWXSDJHAJWTEAD-BSWAIDMHSA-N
InChi (Click to copy)
InChI=1S/C24H40O10S2/c1-14(4-7-21(25)26)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(33-35(27,28)29)12-15(23)13-20(22)34-36(30,31)32/h14-20,22H,4-13H2,1-3H3,(H,25,26)(H,27,28,29)(H,30,31,32)/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](OS(O)(=O)=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@]([H])(C)CCC(=O)O)CC[C@@]21[H]
References
Calculated Physicochemical Properties
Heavy Atoms
36
Rings
4
Aromatic Rings
0
Rotatable Bonds
8
Van der Waals Molecular Volume
496.60
Topological Polar Surface Area
164.50
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
10
logP
7.21
Molar Refractivity
130.31
Admin
Created at
-
Updated at
27th Jun 2019