Structure database (LMSD)

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LM IDLMST02020066
Common Name11β-Hydroxyandrostenedione (W)
Systematic Name11β-hydroxyandrost-4-ene-3,17-dione
Synonyms11β-OHA4
Exact Mass
302.1882 (neutral)    Calculate m/z:
FormulaC19H26O3
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC19 steroids (androgens) and derivatives [ST0202]
AbbrevST 19:3;O3
PubChem CID94141
KEGG IDC05284
HMDB IDHMDB0006773
CHEBI ID27967
CAYMAN ID30410
InChIKeyWSCUHXPGYUMQEX-KCZNZURUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-15,17,21H,3-8,10H2,1-2H3/t13-,14-,15-,17+,18-,19-/m0/s1
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SMILES
[C@]12([H])[C@@H](O)C[C@]3(C)C(CC[C@@]3([H])[C@]1([H])CCC1=CC(CC[C@]21C)=O)=O
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms22Rings4Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
306.27Topological Polar
Surface Area
54.37Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP3.34Molar
Refractivity
83.62