CDK    9/10/12,15:49

 28 32  0  0  0  0  0  0  0  0999 V2000
    6.9000   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4292   -4.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8958   -6.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4667   -6.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1792   -6.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7500   -6.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1792   -7.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7458   -7.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9167   -3.9250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4583   -7.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6833   -5.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6958   -4.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -4.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4667   -5.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6750   -6.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1625   -5.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   -4.5708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0375   -7.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8917   -7.7292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250   -7.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0375   -6.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7458   -5.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3708   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250   -6.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792   -4.7917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8875   -6.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4583   -6.8917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -5.6542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0 
  3  1  1  0  0  0  0 
  4 14  1  0  0  0  0 
  5  3  1  0  0  0  0 
  6  4  1  0  0  0  0 
  7  5  1  0  0  0  0 
  8  6  1  0  0  0  0 
  9  2  1  0  0  0  0 
 10  7  1  0  0  0  0 
 11  1  1  0  0  0  0 
 12 11  1  0  0  0  0 
 13  1  1  0  0  0  0 
 14 13  1  0  0  0  0 
 15  3  1  0  0  0  0 
 16 11  1  0  0  0  0 
 17  2  2  0  0  0  0 
 18  8  1  0  0  0  0 
 19  7  2  0  0  0  0 
 20 18  2  0  0  0  0 
 21  6  1  0  0  0  0 
  6 22  1  1  0  0  0 
 12 23  1  1  0  0  0 
 24 21  1  0  0  0  0 
 11 25  1  6  0  0  0 
  3 26  1  6  0  0  0 
  4 27  1  6  0  0  0 
  5 28  1  1  0  0  0 
  9 12  1  0  0  0  0 
 16 15  1  0  0  0  0 
  5  4  1  0  0  0  0 
 10  8  2  0  0  0  0 
 20 24  1  0  0  0  0 
M  END
> <ID>
CHEBI:67718

> <NAME>
Kibalaurifenone

> <DEFINITION>
A natural product found in Kibatalia laurifolia. 

> <STAR>
2

> <SYNONYM>
pregn-3,5-diene-7-one-18,20-lactone

> <FORMULA>
C21H26O3

> <MASS>
326.42930

> <MONOISOTOPIC_MASS>
326.18819

> <CHARGE>
0

> <SMILES>
[H][C@]12CC[C@@]3([H])[C@]4([H])C(=O)C=C5C=CCC[C@]5(C)[C@@]4([H])CC[C@]13C(=O)O[C@H]2C

> <INCHI>
InChI=1S/C21H26O3/c1-12-14-6-7-16-18-15(8-10-21(14,16)19(23)24-12)20(2)9-4-3-5-13(20)11-17(18)22/h3,5,11-12,14-16,18H,4,6-10H2,1-2H3/t12-,14+,15-,16-,18+,20-,21-/m0/s1

> <INCHIKEY>
FVIRPNCHURITSK-AUEZAFRDSA-N

> <PUBMED_CITATION>
21443172

$$$$