CDK     1018121545

 11 11  0  0  0  0  0  0  0  0999 V2000
   -3.8408  -10.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8408  -11.7414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1268  -12.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4170  -11.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4170  -10.9150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1268  -10.5016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1268   -9.6751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5535  -12.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6975  -10.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9858  -10.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980   -9.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  1  6  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  2  8  1  1  0  0  0 
  5  9  1  6  0  0  0 
  9 10  1  0  0  0  0 
  9 11  2  0  0  0  0 
M  END
> <ID>
CHEBI:70479

> <NAME>
isopulegol

> <DEFINITION>
A natural product found in Citrus hystrix. 

> <STAR>
2

> <SYNONYM>
Cyclohexanol, 5-methyl-2-(1-methylethenyl)-, (1R,2S,5R)-; (1R,3R,4S)-p-Menth-8-en-3-ol

> <FORMULA>
C10H18O

> <MASS>
154.24930

> <MONOISOTOPIC_MASS>
154.13577

> <CHARGE>
0

> <SMILES>
C[C@@H]1CC[C@H]([C@H](O)C1)C(C)=C

> <INCHI>
InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-11H,1,4-6H2,2-3H3/t8-,9+,10-/m1/s1

> <INCHIKEY>
ZYTMANIQRDEHIO-KXUCPTDWSA-N

> <CAS_REGISTRY_NUMBER>
89-79-2

> <CHEMIDPLUS>
89-79-2

> <PUBMED_CITATION>
20964319

$$$$