Marvin  12270700362D          

 12 12  0  0  0  0            999 V2000
    1.9486    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6238   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6238   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9486    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8 11  2  0  0  0  0
 11  9  1  0  0  0  0
  9  1  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  4  0  0  0
M  END
> <ID>
CHEBI:27386

> <NAME>
cinnamic acid

> <DEFINITION>
A monocarboxylic acid that consists of acrylic acid bearing a phenyl substituent at the 3-position. It is found in Cinnamomum cassia.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:23250; CHEBI:3710

> <SYNONYM>
Zimtsaeure; phenylacrylic acid; PhCH=CHCO2H; Cinnamic acid; beta-phenylacrylic acid; benzylideneacetic acid; benzenepropenoic acid; 3-phenylpropenoic acid; 3-phenylacrylic acid; 3-phenyl-2-propenoic acid

> <IUPAC_NAME>
3-phenylprop-2-enoic acid

> <FORMULA>
C9H8O2

> <MASS>
148.15862

> <MONOISOTOPIC_MASS>
148.05243

> <CHARGE>
0

> <SMILES>
[H]C(=Cc1ccccc1)C(O)=O

> <INCHI>
InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)

> <INCHIKEY>
WBYWAXJHAXSJNI-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
507757

> <CAS_REGISTRY_NUMBER>
621-82-9

> <GMELIN_REGISTRY_NUMBER>
328659

> <REAXYS_REGISTRY_NUMBER>
507757

> <CHEMIDPLUS>
621-82-9

> <KEGG_COMPOUND_ACCESSION>
C10438

> <NIST_CHEMISTRY_WEBBOOK>
621-82-9

> <WIKIPEDIA_ACCESSION>
Cinnamic_acid

> <PUBMED_CITATION>
19238838; 24636064; 24868863; 7628877

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