Marvin  11280715482D          

 25 28  0  0  1  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 22  1  6  0  0  0
  2  1  1  0  0  0  0
 24  2  1  0  0  0  0
  2 23  1  1  0  0  0
 10  3  2  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  2  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  3  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  1  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 16  9  2  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  1  0  0  0
 13 19  1  0  0  0  0
 24 13  1  0  0  0  0
 24 20  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 21 17  2  0  0  0  0
 20 18  1  0  0  0  0
 24 25  1  6  0  0  0
M  END
> <ID>
CHEBI:9460

> <NAME>
testolactone

> <STAR>
3

> <SYNONYM>
Testolactone; Teslac; Delta(1)-testololactone; D-homo-17a-oxaandrosta-1,4-diene-3,17-dione; 13-hydroxy-3-oxo-13,17-secoandrosta-1,4-dien-17-oic acid delta-lactone; 1-dehydrotestololactone; 1,2-didehydrotestololactone; (4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-3,4,4a,5,6,10a,10b,11,12,12a-decahydro-2H-naphtho[2,1-f]chromene-2,8(4bH)-dione

> <IUPAC_NAME>
3-oxo-13,17-secoandrosta-1,4-dieno-17,13alpha-lactone

> <FORMULA>
C19H24O3

> <MASS>
300.39206

> <MONOISOTOPIC_MASS>
300.17254

> <CHARGE>
0

> <SMILES>
[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)OC(=O)CC[C@@]21[H]

> <INCHI>
InChI=1S/C19H24O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1

> <INCHIKEY>
BPEWUONYVDABNZ-DZBHQSCQSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
36921

> <CAS_REGISTRY_NUMBER>
968-93-4

> <CHEMIDPLUS>
968-93-4

> <DRUGBANK_ACCESSION>
DB00894

> <KEGG_COMPOUND_ACCESSION>
C02197

> <KEGG_DRUG_ACCESSION>
D00153

> <WIKIPEDIA_ACCESSION>
Testolactone

$$$$