Structure database (LMSD)

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LM IDLMST05020021
Common Name17-Hydroxypregnenolone sulfate
Systematic Name-
Synonyms-
Exact Mass
412.1920 (neutral)    Calculate m/z:
FormulaC21H32O6S
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassSulfates [ST0502]
PubChem CID152971
HMDB IDHMDB0000416
InChIKeyOMOKWYAQVYBHMG-TVWVXWENSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H32O6S/c1-13(22)21(23)11-8-18-16-5-4-14-12-15(27-28(24,25)26)6-9-19(
14,2)17(16)7-10-20(18,21)3/h4,15-18,23H,5-12H2,1-3H3,(H,24,25,26)/t15-,16+,17-,1
8-,19-,20-,21-/m0/s1
SMILES[C@]12(CC=C3C[C@@H](OS(O)(=O)=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@](O)(C(=O)C)C
C[C@@]21[H])[H]
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms28Rings4Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
388.39Topological Polar
Surface Area
100.90Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
6
 logP5.28Molar
Refractivity
104.69