Structure Database (LMSD)

H HO H OH H H H O H O OH S O O OH
Common Name
7-Sulfocholic acid
Systematic Name
3α,7α,12α-Trihydroxy-5β-cholan-24-oic acid 7-sulfate
Synonyms
LM ID
LMST05020039
Formula
C24H40O8S
Exact Mass
Calculate m/z
488.244392
Sum Composition
ST 24:1;O5;S
Status
Active
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Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroid conjugates [ST05]
Sulfates [ST0502]

String Representations

InChiKey (Click to copy)
RRVLNNMINXAIKC-OELDTZBJSA-N
InChi (Click to copy)
InChI=1S/C24H40O8S/c1-13(4-7-21(27)28)16-5-6-17-22-18(12-20(26)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)32-33(29,30)31/h13-20,22,25-26H,4-12H2,1-3H3,(H,27,28)(H,29,30,31)/t13-,14+,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])C[C@H](O)[C@]1(C)[C@@]([H])([C@]([H])(C)CCC(=O)O)CC[C@@]21[H]

References

Other Databases

HMDB ID
HMDB0002421
CHEBI ID
166724
PubChem CID
459070
Cayman ID
9002532

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 460.51
Topological Polar Surface Area 141.36
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 5.39
Molar Refractivity 121.89

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Created at
-
Updated at
27th Jun 2019