Marvin  04050614272D          

 11 10  0  0  1  0            999 V2000
   -1.5228   -0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2372    0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0938   -0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6207    0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3351   -0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0496    0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7641   -0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0496    0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8083    0.0917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2208    0.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3958    0.8061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
  1  2  2  0  0  0  0
  9  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 11  1  1  0  0  0
  9 10  1  6  0  0  0
M  END
> <ID>
CHEBI:98

> <NAME>
(S)-linalool

> <DEFINITION>
The (S)-enantiomer of linalool.

> <STAR>
3

> <SYNONYM>
(S)-linalool; (S)-Linalol; (S)-3,7-dimethyl-1,6-octadien-3-ol; (S)-(+)-Linalool; (3S)-Linalool; (3S)-3,7-dimethyl-1,6-octadien-3-ol; (+)-Linalool

> <IUPAC_NAME>
(3S)-3,7-dimethylocta-1,6-dien-3-ol

> <FORMULA>
C10H18O

> <MASS>
154.24932

> <MONOISOTOPIC_MASS>
154.13577

> <CHARGE>
0

> <SMILES>
CC(C)=CCC[C@](C)(O)C=C

> <INCHI>
InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3/t10-/m1/s1

> <INCHIKEY>
CDOSHBSSFJOMGT-SNVBAGLBSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1721486

> <CAS_REGISTRY_NUMBER>
126-90-9

> <CHEMIDPLUS>
126-90-9

> <KEGG_COMPOUND_ACCESSION>
C11389

> <KNAPSACK_ACCESSION>
C00010301

> <NIST_CHEMISTRY_WEBBOOK>
126-90-9

$$$$