12 12  0  0  0  0  0  0  0  0999 V2000
   28.2100  -15.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2100  -17.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4224  -17.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6349  -17.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6349  -15.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4224  -15.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4224  -13.7202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.8660  -17.9310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4224  -19.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1932  -20.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9893  -19.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8062  -20.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  2  0     0  0
  3  4  1  0     0  0
  4  5  2  0     0  0
  5  6  1  0     0  0
  1  6  2  0     0  0
  6  7  1  0     0  0
  4  8  1  0     0  0
  3  9  1  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
M  END
> <ID>
CHEBI:81689

> <NAME>
4-n-Butylresorcinol

> <STAR>
2

> <SYNONYM>
Rucinol (TN)

> <FORMULA>
C10H14O2

> <MASS>
166.21700

> <MONOISOTOPIC_MASS>
166.09938

> <CHARGE>
0

> <SMILES>
CCCCc1ccc(O)cc1O

> <INCHI>
InChI=1S/C10H14O2/c1-2-3-4-8-5-6-9(11)7-10(8)12/h5-7,11-12H,2-4H2,1H3

> <INCHIKEY>
CSHZYWUPJWVTMQ-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
18979-61-8

> <KEGG_COMPOUND_ACCESSION>
C18343

$$$$