Marvin  03230716432D          

 24 27  0  0  0  0            999 V2000
   -1.7813    0.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957    0.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7813   -0.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523   -0.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3621   -0.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3621    1.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523    1.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    1.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3461    1.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957   -0.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2102   -0.9813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0668    0.2563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0668    1.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766    1.4938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0766    2.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0668   -0.5688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0668   -1.3938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523    0.6688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0766    0.6688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3523   -0.1562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766   -0.1562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3621    0.2563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3621    1.0813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
 11  3  1  0  0  0  0
  3 17  1  0  0  0  0
 19 13  1  0  0  0  0
 13 17  1  0  0  0  0
 17  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 23  1  0  0  0  0
 23 20  1  0  0  0  0
 19 23  1  0  0  0  0
  7 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  8 15  1  0  0  0  0
 15 20  1  0  0  0  0
 20  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  1  0  0  0
 15 16  1  1  0  0  0
 17 18  1  6  0  0  0
 19 21  1  6  0  0  0
 20 22  1  6  0  0  0
 23 24  1  1  0  0  0
M  END
> <ID>
CHEBI:37894

> <NAME>
5alpha-androst-16-en-3-one

> <DEFINITION>
An androstanoid that is 5α-androst-16-ene substituted by an oxo group at position 3. It is a steroid pheromone found in high concentrations in the saliva of male pigs,.

> <STAR>
3

> <SYNONYM>
androstenone

> <IUPAC_NAME>
5alpha-androst-16-en-3-one

> <FORMULA>
C19H28O

> <MASS>
272.42502

> <MONOISOTOPIC_MASS>
272.21402

> <CHARGE>
0

> <SMILES>
[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)C=CC[C@@]34[H])[C@@]1(C)CCC(=O)C2

> <INCHI>
InChI=1S/C19H28O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13,15-17H,4-8,10-12H2,1-2H3/t13-,15-,16-,17-,18-,19-/m0/s1

> <INCHIKEY>
HFVMLYAGWXSTQI-QYXZOKGRSA-N

> <CAS_REGISTRY_NUMBER>
18339-16-7

> <REAXYS_REGISTRY_NUMBER>
2379783

> <CHEMIDPLUS>
18339-16-7

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMST02020079

> <WIKIPEDIA_ACCESSION>
Androstenone

> <PUBMED_CITATION>
14568564; 15013816; 18359508; 18684314; 21862238; 23611883; 24184511; 24239507; 4462588

$$$$