Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST02020110
Common Name1-testosterone
Systematic Name17β-hydroxy-5α-androst-1-en-3-one
Synonyms-
Exact Mass
288.2089 (neutral)    Calculate m/z:
FormulaC19H28O2
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC19 steroids (androgens) and derivatives [ST0202]
AbbrevST 19:2;O2
PubChem CID236666
KEGG IDC15377
CHEBI ID59714
CAYMAN ID24079
InChIKeyOKJCFMUGMSVJBG-ABEVXSGRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,12,14-17,21H,3-6,8,10-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1
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SMILES
C1[C@@]2(C)[C@@]([H])(CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@]23[H])CC(=O)C=1
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StatusActive
ReferencesPo-Hsiang Wang, Yann-Lii Leu, Wael Ismail, Sen-Lin Tang,
Ching-Yen Tsai, Hsing-Ju Chen, Ann-Tee Kao, and Yin-Ru Chiang
Anaerobic and aerobic cleavage of the steroid core ring structure
by Steroidobacter denitrificans
J. Lipid Res. 2013 54:(5) 1493-1504
Calculated physicochemical properties (?):
 Heavy Atoms21Rings4Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
300.12Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP4.02Molar
Refractivity
83.16