ISISHOST03240423252D 1   1.00000     0.00000  9524

 20 20  0     0  0            999 V2000
   -1.5035    0.0034    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2138    0.4207    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5035   -0.8276    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7897    0.4172    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9345    0.0034    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2138   -1.2379    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0724    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9345   -0.8276    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6552    0.4207    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6448    0.4103    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6552   -1.2379    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.3724    0.0034    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3621   -0.0069    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6448    1.2414    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0759    0.4103    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7931   -0.0069    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5069    0.4103    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2241   -0.0069    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9414    0.4103    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6552   -0.0069    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  1  3  2  0     0  0
  1  4  1  0     0  0
  2  5  2  0     0  0
  3  6  1  0     0  0
  4  7  1  0     0  0
  5  8  1  0     0  0
  5  9  1  0     0  0
  7 10  1  0     0  0
  8 11  1  0     0  0
  9 12  1  0     0  0
 10 13  1  0     0  0
 10 14  2  0     0  0
 13 15  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
  6  8  2  0     0  0
M  END
> <ID>
CHEBI:10137

> <NAME>
[6]-Paradol

> <STAR>
2

> <SYNONYM>
[6]-Paradol; 3-Decanone, 1-(4-hydroxy-3-methoxyphenyl)-

> <FORMULA>
C17H26O3; C17H26O3

> <MASS>
278.387

> <MONOISOTOPIC_MASS>
278.18819

> <CHARGE>
0

> <SMILES>
CCCCCCCC(=O)CCc1ccc(O)c(OC)c1

> <INCHI>
InChI=1S/C17H26O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h10,12-13,19H,3-9,11H2,1-2H3

> <INCHIKEY>
CZNLTCTYLMYLHL-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
27113-22-0

> <KEGG_COMPOUND_ACCESSION>
C10482

> <KNAPSACK_ACCESSION>
C00002764

> <LINCS_ACCESSION>
LSM-4743

$$$$