ISISHOST03240423202D 1   1.00000     0.00000  7487

 15 14  0     0  0            999 V2000
   -0.9897   -0.0034    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8138   -0.0034    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1621   -0.0034    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6379   -0.0034    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6621   -0.0034    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4690   -0.0034    0.0000 C   0  0  2  0  0  0           0  0  0
    1.4862   -0.0034    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1828   -0.4172    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4724    0.8724    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3103   -0.0034    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8966   -0.0034    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1379   -0.0034    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9621   -0.0034    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6759   -0.4172    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3897   -0.0034    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  1  3  3  0     0  0
  2  4  3  0     0  0
  3  5  1  0     0  0
  4  6  1  0     0  0
  5  7  3  0     0  0
  6  8  1  0     0  0
  6  9  1  6     0  0
  7 10  1  0     0  0
  8 11  1  0     0  0
 10 12  3  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
M  END
> <ID>
CHEBI:4370

> <NAME>
Dehydrosafynol

> <STAR>
2

> <SYNONYM>
Dehydrosafynol

> <FORMULA>
C13H10O2

> <MASS>
198.218

> <MONOISOTOPIC_MASS>
198.06808

> <CHARGE>
0

> <SMILES>
C\C=C\C#CC#CC#CC#C[C@@H](O)CO

> <INCHI>
InChI=1S/C13H10O2/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h2-3,13-15H,12H2,1H3/b3-2+/t13-/m1/s1

> <INCHIKEY>
CZFQZIRMRQWYEB-YWVDXFKGSA-N

> <CAS_REGISTRY_NUMBER>
1540-85-8

> <KEGG_COMPOUND_ACCESSION>
C08447

> <KNAPSACK_ACCESSION>
C00001281

$$$$