Marvin  12010614102D          

 16 17  0  0  0  0            999 V2000
   -1.9063    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9063    0.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1918    0.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6207    0.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6207    1.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8902    1.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4053    1.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4053    0.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1918    1.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4773    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2372    1.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9516    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6661    1.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3806    2.9313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3806    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0950    1.6938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  2  0  0  0  0
  4  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  9  1  0  0  0  0
  8  4  1  0  0  0  0
  5  4  2  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 15  1  0  0  0  0
 15 14  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <ID>
CHEBI:37316

> <NAME>
(E,E)-piperic acid

> <DEFINITION>
A monocarboxylic acid that is (E)-penta-2,4-dienoic acid substituted by a 1,3-benzodioxol-5-yl group at position 5. It has been isolated from black pepper (Piper nigrum).

> <STAR>
3

> <SYNONYM>
trans,trans-piperinic acid; Piperic acid (E,E)-form

> <IUPAC_NAME>
(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoic acid

> <FORMULA>
C12H10O4

> <MASS>
218.20540

> <MONOISOTOPIC_MASS>
218.05791

> <CHARGE>
0

> <SMILES>
OC(=O)\C=C\C=C\c1ccc2OCOc2c1

> <INCHI>
InChI=1S/C12H10O4/c13-12(14)4-2-1-3-9-5-6-10-11(7-9)16-8-15-10/h1-7H,8H2,(H,13,14)/b3-1+,4-2+

> <INCHIKEY>
RHBGITBPARBDPH-ZPUQHVIOSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
85624

> <CAS_REGISTRY_NUMBER>
136-72-1

> <REAXYS_REGISTRY_NUMBER>
85624

> <CHEMIDPLUS>
136-72-1

> <WIKIPEDIA_ACCESSION>
Piperic_acid

> <PUBMED_CITATION>
24289580; 3564049

$$$$