Marvin  12030712022D          

 12 12  0  0  0  0            999 V2000
    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
    0.0000   -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
    2.8579    0.8250    0.0000 C   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
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 10  7  2  0  0  0  0
  9  7  1  0  0  0  0
  8 12  2  0  0  0  0
M  END
> <ID>
CHEBI:32374

> <NAME>
trans-4-coumaric acid

> <DEFINITION>
The trans-isomer of 4-coumaric acid.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:43108; CHEBI:1812; CHEBI:15796; CHEBI:27061

> <SYNONYM>
trans-p-hydroxycinnamic acid; trans-p-Hydroxycinnamate; trans-p-coumarinic acid; trans-p-coumaric acid; trans-4-hydroxycinnamic acid; p-Coumaric acid; naringeninic acid; 4-Hydroxycinnamic acid; 4'-HYDROXYCINNAMIC ACID; (E)-p-hydroxycinnamic acid; (E)-p-coumaric acid; (E)-3-(4-hydroxyphenyl)-2-propenoic acid; (2E)-3-(4-hydroxyphenyl)acrylic acid

> <IUPAC_NAME>
(2E)-3-(4-hydroxyphenyl)prop-2-enoic acid

> <FORMULA>
C9H8O3

> <MASS>
164.15802

> <MONOISOTOPIC_MASS>
164.04734

> <CHARGE>
0

> <SMILES>
OC(=O)\C=C\c1ccc(O)cc1

> <INCHI>
InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+

> <INCHIKEY>
NGSWKAQJJWESNS-ZZXKWVIFSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2207383

> <CAS_REGISTRY_NUMBER>
7400-08-0

> <GMELIN_REGISTRY_NUMBER>
2245630

> <REAXYS_REGISTRY_NUMBER>
2207383

> <CHEMIDPLUS>
501-98-4

> <KEGG_COMPOUND_ACCESSION>
C00811

> <KNAPSACK_ACCESSION>
C00000580

> <NIST_CHEMISTRY_WEBBOOK>
501-98-4

> <PDBECHEM_ACCESSION>
HC4

> <WIKIPEDIA_ACCESSION>
P-Coumaric_acid

> <PUBMED_CITATION>
1057163; 12231735; 22511179

$$$$