Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST02020067
Common Name-
Systematic Name19-hydroxyandrost-4-ene-3,17-dione
Synonyms-
Exact Mass
302.1882 (neutral)    Calculate m/z:
FormulaC19H26O3
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC19 steroids (androgens) and derivatives [ST0202]
PubChem CID252379
KEGG IDC05290
HMDB IDHMDB0003955
CHEBI ID27576
InChIKeyXGUHPTGEXRHMQQ-BGJMDTOESA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C19H26O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,1
6)11-20/h10,14-16,20H,2-9,11H2,1H3/t14-,15-,16-,18-,19+/m0/s1
SMILES[C@]12(CO)CCC(=O)C=C1CC[C@@]1([H])[C@]3([H])CCC(=O)[C@]3(CC[C@]21[H])C
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms22Rings4Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
306.27Topological Polar
Surface Area
54.37Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP3.34Molar
Refractivity
83.62