Structure database (LMSD)

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LM IDLMST05020014
Common Namepregnenolone sulfate (W)
Systematic Name20-oxopregn-5-en-3β-yl sulfate
Synonyms(3β)-3-(sulfooxy)pregn-5-en-20-one; 5-pregnen-3β-ol-20-one sulfate;
pregnenolone sulfate
Exact Mass
396.1970 (neutral)    Calculate m/z:
FormulaC21H32O5S
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassSulfates [ST0502]
AbbrevST 21:2;O2;S
PubChem CID105074
KEGG IDC18044
HMDB IDHMDB0060382
CHEBI ID35420
InChIKeyDIJBBUIOWGGQOP-QGVNFLHTSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C21H32O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/t15-,16-,17+,18-,19-,20-,21+/m0/s1
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SMILES
C1C[C@H](OS(O)(=O)=O)CC2=CC[C@]3([H])[C@@]([H])([C@]21C)CC[C@]1([C@]3(CC[C@@H]1C(=O)C)[H])C
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Ion mobilityView Ion mobility data
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms27Rings4Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
379.60Topological Polar
Surface Area
80.67Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
5
 logP5.88Molar
Refractivity
102.71