Structure Database (LMSD)

Common Name
Deoxycholic acid disulfate
Systematic Name
3α,12α-Dihydroxy-5β-cholan-24-oic acid 3,12-disulfate
Synonyms
LM ID
LMST05020027
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)
BYHNMIVTBIJJFZ-LLQZFEROSA-N
InChi (Click to copy)
InChI=1S/C24H40O10S2/c1-14(4-9-22(25)26)18-7-8-19-17-6-5-15-12-16(33-35(27,28)29)10-11-23(15,2)20(17)13-21(24(18,19)3)34-36(30,31)32/h14-21H,4-13H2,1-3H3,(H,25,26)(H,27,28,29)(H,30,31,32)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
SMILES (Click to copy)
[C@@]12([H])CC[C@]3([H])C[C@H](OS(O)(=O)=O)CC[C@]3(C)[C@@]1([H])C[C@H](OS(O)(=O)=O)[C@]1(C)[C@@]([H])([C@]([H])(C)CCC(=O)O)CC[C@@]21[H]

Other Databases

HMDB ID
HMDB0000659
CHEBI ID
166728
PubChem CID
457190

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
17th Sep 2024