Marvin  06290717022D          

 12 13  0  0  0  0            999 V2000
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991    0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991   -0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  9  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  8  5  1  0  0  0  0
  6  3  1  0  0  0  0
  4  6  2  0  0  0  0
  6 11  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 11 10  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <ID>
CHEBI:8240

> <NAME>
piperonal

> <DEFINITION>
An arenecarbaldehyde that is 1,3-benzodioxole substituted by a formyl substituent at position 5. It has been isolated from Piper nigrum.

> <STAR>
3

> <SYNONYM>
protocatechuic aldehyde methylene ether; piperonylaldehyde; piperonyl aldehyde; piperonaldehyde; piperonal; Piperonal; heliotropine; heliotropin; 5-formyl-1,3-benzodioxole; 3,4-methylenedioxybenzaldehyde; 3,4-dihydroxybenzaldehyde methylene ketal; 3,4-(methylenedioxy)benzaldehyde; 1,3-benzodioxole-5-carboxaldehyde

> <IUPAC_NAME>
1,3-benzodioxole-5-carbaldehyde

> <FORMULA>
C8H6O3

> <MASS>
150.13144

> <MONOISOTOPIC_MASS>
150.03169

> <CHARGE>
0

> <SMILES>
[H]C(=O)c1ccc2OCOc2c1

> <INCHI>
InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2

> <INCHIKEY>
SATCULPHIDQDRE-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
131691

> <CAS_REGISTRY_NUMBER>
120-57-0

> <GMELIN_REGISTRY_NUMBER>
4186

> <REAXYS_REGISTRY_NUMBER>
131691

> <CHEMIDPLUS>
120-57-0

> <KEGG_COMPOUND_ACCESSION>
C10812

> <KNAPSACK_ACCESSION>
C00002666

> <NIST_CHEMISTRY_WEBBOOK>
120-57-0

> <WIKIPEDIA_ACCESSION>
Piperonal

> <PUBMED_CITATION>
21854175; 23711775; 6730989; 8308845

$$$$