Marvin  11210721492D          

 12 11  0  0  1  0            999 V2000
    2.1434    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.1833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4 11  1  6  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
> <ID>
CHEBI:368

> <NAME>
(S)-(-)-citronellal

> <DEFINITION>
The (3S)-stereoisomer of 3,7-dimethyloct-6-enal (citronellal).

> <STAR>
3

> <SYNONYM>
(S)-3,7-Dimethyloct-6-enal; (S)-3,7-dimethyl-6-octenal; (S)-(-)-Citronellal; (S)-(-)-citronellal; (3S)-3,7-dimethyl-6-octenal; (3S)-(-)-citronellal

> <IUPAC_NAME>
(3S)-3,7-dimethyloct-6-enal

> <FORMULA>
C10H18O

> <MASS>
154.24932

> <MONOISOTOPIC_MASS>
154.13577

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m0/s1

> <INCHIKEY>
NEHNMFOYXAPHSD-JTQLQIEISA-N

> <BEILSTEIN_REGISTRY_NUMBER>
4654383

> <CAS_REGISTRY_NUMBER>
5949-05-3

> <GMELIN_REGISTRY_NUMBER>
2038127

> <CHEMIDPLUS>
5949-05-3

> <KEGG_COMPOUND_ACCESSION>
C11384

> <KNAPSACK_ACCESSION>
C00010309

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPR0102010011

> <NIST_CHEMISTRY_WEBBOOK>
5949-05-3

$$$$