Structure database (LMSD)

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LM IDLMST05020015
Common Namelithocholic acid sulfate
Systematic Name3α-sulfooxy-5β-cholan-24-oic acid
Synonyms(3α,5β)-3-(sulfooxy)cholan-24-oic acid; lithocholic acid 3-sulfate;
sulfolithocholic acid
Exact Mass
456.2546 (neutral)    Calculate m/z:
FormulaC24H40O6S
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassSulfates [ST0502]
PubChem CID451489
CHEBI ID35421
InChIKeyAXDXVEYHEODSPN-HVATVPOCSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C24H40O6S/c1-15(4-9-22(25)26)19-7-8-20-18-6-5-16-14-17(30-31(27,28)29)1
0-12-23(16,2)21(18)11-13-24(19,20)3/h15-21H,4-14H2,1-3H3,(H,25,26)(H,27,28,29)/t
15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1
SMILESC1C[C@@H](OS(O)(=O)=O)C[C@@]2([H])CC[C@]3([H])[C@@]([H])([C@]21C)CC[C@]1(C)[C@@]
([H])([C@@H](CCC(=O)O)C)CC[C@]13[H]
MS SpectraView MoNA MS spectra     
Ion mobilityView Ion mobility data
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms31Rings4Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
442.93Topological Polar
Surface Area
100.90Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
6
 logP6.87Molar
Refractivity
118.09