Marvin  09051214572D          

 11 10  0  0  0  0            999 V2000
    9.7407  -29.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5848  -30.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7376  -28.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8911  -30.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5879  -31.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8903  -27.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4351  -32.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8903  -26.3666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4352  -33.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2824  -34.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5856  -34.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <ID>
CHEBI:16980

> <NAME>
geranial

> <DEFINITION>
A monoterpenoid that is (2E,6E)-octa-2,6-dienal substituted by methyl groups at positions 3 and 7.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:5327; CHEBI:14296; CHEBI:24218

> <SYNONYM>
trans-Citral; neral; lemonal; Geranial; citral A; alpha-Citral; (E)-Geranial; (E)-Citral; (2E)-geranial

> <IUPAC_NAME>
(2E)-3,7-dimethylocta-2,6-dienal

> <FORMULA>
C10H16O

> <MASS>
152.23340

> <MONOISOTOPIC_MASS>
152.12012

> <CHARGE>
0

> <SMILES>
CC(C)=CCC\C(C)=C\C=O

> <INCHI>
InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+

> <INCHIKEY>
WTEVQBCEXWBHNA-JXMROGBWSA-N

> <CAS_REGISTRY_NUMBER>
5392-40-5

> <REAXYS_REGISTRY_NUMBER>
1721873

> <CHEMIDPLUS>
141-27-5

> <KEGG_COMPOUND_ACCESSION>
C01499

> <KNAPSACK_ACCESSION>
C00003035

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPR0102010003

> <METACYC_ACCESSION>
GERANIAL

> <PUBMED_CITATION>
23938144; 24682420

$$$$