CDK     1030232201

 24 24  0  0  0  0  0  0  0  0999 V2000
    8.5738   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5738   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2883    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8594    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2883    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8594    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1449   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5738    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0029    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5738    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  2  1  0  0  0  0 
  3  5  2  0  0  0  0 
  6  4  1  0  0  0  0 
  4  7  1  6  0  0  0 
  8  5  1  0  0  0  0 
  5  9  1  0  0  0  0 
  6 10  1  6  0  0  0 
  7 11  1  0  0  0  0 
  8 12  1  6  0  0  0 
 11 13  2  3  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  3  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
  6  8  1  0  0  0  0 
M  END
> <ID>
CHEBI:214339

> <NAME>
Peniginsengin C

> <STAR>
2

> <IUPAC_NAME>
10-[(1R,5R,6S)-5,6-dihydroxy-4-methyl-2-oxocyclohex-3-en-1-yl]-4,8-dimethyldeca-4,8-dienoic acid

> <FORMULA>
C19H28O5

> <MASS>
336.428

> <MONOISOTOPIC_MASS>
336.19367

> <CHARGE>
0

> <SMILES>
O=C1C=C([C@@H](O)[C@H]([C@H]1CC=C(CCC=C(CCC(=O)O)C)C)O)C

> <INCHI>
InChI=1S/C19H28O5/c1-12(5-4-6-13(2)8-10-17(21)22)7-9-15-16(20)11-14(3)18(23)19(15)24/h6-7,11,15,18-19,23-24H,4-5,8-10H2,1-3H3,(H,21,22)/t15-,18+,19-/m0/s1

> <INCHIKEY>
OVXHRXJLYVVSDE-IPELMVKDSA-N

$$$$