Structure database (LMSD)

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LM IDLMST05020022
Common Name3b,16a-Dihydroxyandrostenone sulfate
Systematic Name3b,16a-Dihydroxy-5-androsten-17-one 3-sulfate
Synonyms-
Exact Mass
384.1607 (neutral)    Calculate m/z:
FormulaC19H28O6S
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassSulfates [ST0502]
PubChem CID20848951
HMDB IDHMDB0062611
InChIKeyALBNSVAJDFJRKQ-DNKQKWOHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C19H28O6S/c1-18-7-5-12(25-26(22,23)24)9-11(18)3-4-13-14(18)6-8-19(2)15(
13)10-16(20)17(19)21/h3,12-16,20H,4-10H2,1-2H3,(H,22,23,24)/t12-,13+,14-,15-,16+
,18-,19-/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@H](O)C[C@
@]21[H])[H]
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings4Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
353.79Topological Polar
Surface Area
100.90Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
6
 logP4.50Molar
Refractivity
95.45