ISISHOST03240423202D 1   1.00000     0.00000  7543

 24 24  0     0  0            999 V2000
   -1.7897   -0.3034    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.0828    0.1103    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5103    0.1103    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.7897   -1.1345    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3655   -0.3069    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5103    0.9414    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.2276   -0.3069    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5069   -1.5483    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3552    0.1069    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.3690   -1.1379    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7897    1.3517    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2276    1.3552    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5035   -2.3793    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0724   -0.3138    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3586    0.9345    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0793    0.9414    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7931    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3586    1.3517    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5103   -0.3207    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7966    0.9276    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2310    0.0931    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9414   -0.3276    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6621    0.0862    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3793   -0.3310    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  1  3  1  0     0  0
  1  4  1  4     0  0
  2  5  1  0     0  0
  3  6  1  0     0  0
  3  7  1  4     0  0
  4  8  1  0     0  0
  5  9  1  0     0  0
  5 10  2  0     0  0
  6 11  1  0     0  0
  6 12  1  4     0  0
  8 13  1  0     0  0
  9 14  1  4     0  0
  9 15  1  0     0  0
 11 16  2  0     0  0
 14 17  1  0     0  0
 15 18  1  0     0  0
 17 19  1  0     0  0
 17 20  2  0     0  0
 19 21  2  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
 16 18  1  0     0  0
M  END
> <ID>
CHEBI:8223

> <NAME>
Pinolidoxin

> <STAR>
2

> <SYNONYM>
Pinolidoxin

> <FORMULA>
C18H26O6

> <MASS>
338.396

> <MONOISOTOPIC_MASS>
338.17294

> <CHARGE>
0

> <SMILES>
CCCC1OC(=O)C(CC\C=C\C(O)C1O)OC(=O)\C=C\C=C\C

> <INCHI>
InChI=1S/C18H26O6/c1-3-5-6-12-16(20)23-15-11-8-7-10-13(19)17(21)14(9-4-2)24-18(15)22/h3,5-7,10,12-15,17,19,21H,4,8-9,11H2,1-2H3/b5-3+,10-7+,12-6+

> <INCHIKEY>
TXPRZPDVUZCNLB-YECGNMMBSA-N

> <CAS_REGISTRY_NUMBER>
152985-39-2

> <KEGG_COMPOUND_ACCESSION>
C08503

> <KNAPSACK_ACCESSION>
C00001319

$$$$