(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
  CDK    2/12/10,15:26

 13 13  0  0  0  0  0  0  0  0999 V2000
    4.0401   -2.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7534   -3.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4500   -2.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0401   -1.8369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3269   -3.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1632   -3.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1632   -3.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8765   -2.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8765   -4.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5732   -3.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5897   -3.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8765   -5.1211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3030   -4.2918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0 
  5  1  1  0  0  0  0 
  4  1  2  0  0  0  0 
  3  2  2  0  0  0  0 
  6  3  1  0  0  0  0 
  7  6  2  0  0  0  0 
  8  6  1  0  0  0  0 
  9  7  1  0  0  0  0 
 10  8  2  0  0  0  0 
 11  9  2  0  0  0  0 
 12  9  1  0  0  0  0 
 11 10  1  0  0  0  0 
 13 11  1  0  0  0  0 
M  CHG  1   5  -1
M  END
> <ID>
CHEBI:57770

> <NAME>
trans-caffeate

> <DEFINITION>
The conjugate base of trans-caffeic acid; major species at pH 7.3.

> <STAR>
3

> <SYNONYM>
trans-caffeate(1-); trans-caffeate anion; 3,4-dihydroxy-trans-cinnamate; (E)-caffeate; (2E)-3-(3,4-dihydroxyphenyl)acrylate

> <IUPAC_NAME>
(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <FORMULA>
C9H7O4

> <MASS>
179.14950

> <MONOISOTOPIC_MASS>
179.03498

> <CHARGE>
-1

> <SMILES>
Oc1ccc(\C=C\C([O-])=O)cc1O

> <INCHI>
InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/p-1/b4-2+

> <INCHIKEY>
QAIPRVGONGVQAS-DUXPYHPUSA-M

> <BEILSTEIN_REGISTRY_NUMBER>
8986917

> <GMELIN_REGISTRY_NUMBER>
1824843

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