Structure database (LMSD)

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LM IDLMST05020039
Common Name7-Sulfocholic acid
Systematic Name3α,7α,12α-Trihydroxy-5β-cholan-24-oic acid 7-sulfate
Synonyms-
Exact Mass
488.2444 (neutral)    Calculate m/z:
FormulaC24H40O8S
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassSulfates [ST0502]
PubChem CID459070
HMDB IDHMDB0002421
CAYMAN ID9002532
InChIKeyRRVLNNMINXAIKC-OELDTZBJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=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[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]
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms33Rings4Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
460.51Topological Polar
Surface Area
141.36Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
8
 logP5.39Molar
Refractivity
121.89