Structure Database (LMSD)

Common Name
Chenodeoxycholic acid disulfate
Systematic Name
3α,7α-Dihydroxy-5β-cholan-24-oic acid 3,7-disulfate
Synonyms
LM ID
LMST05020025
Formula
C24H40O10S2
Exact Mass
Calculate m/z
552.206294
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroid conjugates [ST05]
Sulfates [ST0502]
Bile acids and derivatives [ST04]
C24 bile acids, alcohols, and derivatives [ST0401]

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]

Other Databases

HMDB ID
HMDB0000545
CHEBI ID
166726
PubChem CID
13990213

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

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Created at
-
Updated at
18th Sep 2024