Marvin  08140914252D          

 12 11  0  0  0  0            999 V2000
   -0.1237   -0.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1341    0.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5947   -0.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8525    0.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3027   -0.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6015   -1.6843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5640    0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8594    1.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0212   -0.8421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2959    0.3885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5632   -0.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2785    0.7734    0.0000 H   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
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <ID>
CHEBI:28027

> <NAME>
2-hydroxy-5-methyl-cis,cis-muconic semialdehyde

> <DEFINITION>
A muconic semialdehyde compound having a hydroxy substituent at the 2-position and a methyl substituent at the 5-position.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:1131; CHEBI:19614

> <SYNONYM>
2-Hydroxy-5-methyl-cis,cis-muconic semialdehyde; (2E,4Z)-2-Hydroxy-5-methyl-6-oxohexa-2,4-dienoate

> <IUPAC_NAME>
(2E,4Z)-2-hydroxy-5-methyl-6-oxohexa-2,4-dienoic acid

> <FORMULA>
C7H8O4

> <MASS>
156.13600

> <MONOISOTOPIC_MASS>
156.04226

> <CHARGE>
0

> <SMILES>
[H]C(=O)C(\C)=C/C=C(/O)C(O)=O

> <INCHI>
InChI=1S/C7H8O4/c1-5(4-8)2-3-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)/b5-2-,6-3+

> <INCHIKEY>
ADNFTGVUUFRKSK-JGDUWUCISA-N

> <KEGG_COMPOUND_ACCESSION>
C06760

$$$$