Mrv0541 01091514442D          

 10  9  0  0  0  0            999 V2000
   11.5390   -6.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8284   -7.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1105   -6.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4056   -7.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822   -6.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9715   -7.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5419   -5.8269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0976   -5.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8398   -7.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4199   -7.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  7  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  3  8  1  0  0  0  0
  2  9  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
> <ID>
CHEBI:84226

> <NAME>
(3E)-2,3,4-trimethylhex-3-enal

> <DEFINITION>
A  hexenal that is (3E)-hex-3-enal substituted by methyl groups at positions 2, 3 and 6. Metabolite observed in cancer metabolism.

> <STAR>
3

> <IUPAC_NAME>
(3E)-2,3,4-trimethylhex-3-enal

> <FORMULA>
C9H16O

> <MASS>
140.22270

> <MONOISOTOPIC_MASS>
140.12012

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C9H16O/c1-5-7(2)9(4)8(3)6-10/h6,8H,5H2,1-4H3/b9-7+

> <INCHIKEY>
BVVNPUJZXVWJAQ-VQHVLOKHSA-N

> <PUBMED_CITATION>
25518943

$$$$