Structure database (LMSD)

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LM IDLMST05020016
Common Namecholesterol sulfate
Systematic Namecholest-5-en-3β-yl hydrogen sulfate
SynonymsCHOLEST-5-EN-3-YL HYDROGEN SULFATE; cholesterol sulfate; cholesteryl sulfate
Exact Mass
466.3117 (neutral)    Calculate m/z:
FormulaC27H46O4S
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassSulfates [ST0502]
PubChem CID65076
HMDB IDHMDB0000653
CHEBI ID41321
InChIKeyBHYOQNUELFTYRT-DPAQBDIFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)3
0)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,2
9,30)/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
SMILESC1C[C@H](OS(=O)(=O)O)CC2=CC[C@]3([H])[C@@]([H])([C@]21C)CC[C@]1(C)[C@@]([H])([C@
@H](CCCC(C)C)C)CC[C@]13[H]
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms32Rings4Aromatic Rings0Rotatable Bonds7
 van der Waals
Molecular Volume
477.25Topological Polar
Surface Area
63.60Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
4
 logP8.75Molar
Refractivity
129.89