Mrv0541 02211414592D          

 13 13  0  0  0  0            999 V2000
    3.6476   -4.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2135   -4.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502   -3.3552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3662   -4.5954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -4.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7892   -4.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4975   -5.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0707   -4.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7792   -5.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0682   -5.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6478   -4.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502   -5.8380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293   -4.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  0  0  0  0
  4  1  1  0  0  0  0
  3  1  2  0  0  0  0
  2 13  2  0  0  0  0
  5  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <ID>
CHEBI:16433

> <NAME>
trans-caffeic acid

> <DEFINITION>
The trans-isomer of caffeic acid.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:12870; CHEBI:41964; CHEBI:1379; CHEBI:11691; CHEBI:11692; CHEBI:19877

> <SYNONYM>
trans-Caffeate; trans-caffeate; Caffeic acid; CAFFEIC ACID; 3,4-Dihydroxycinnamic acid; 3,4-Dihydroxy-trans-cinnamate; 3,4-Dihydroxy-trans-cinnamate; 3,4-dihydroxy-trans-cinnamate

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

> <FORMULA>
C9H8O4

> <MASS>
180.15740

> <MONOISOTOPIC_MASS>
180.04226

> <CHARGE>
0

> <SMILES>
OC(=O)\C=C\c1ccc(O)c(O)c1

> <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)/b4-2+

> <INCHIKEY>
QAIPRVGONGVQAS-DUXPYHPUSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1954563

> <CAS_REGISTRY_NUMBER>
501-16-6

> <REAXYS_REGISTRY_NUMBER>
1954563

> <CHEMIDPLUS>
501-16-6

> <KEGG_COMPOUND_ACCESSION>
C01197

> <KNAPSACK_ACCESSION>
C00000615

> <PDBECHEM_ACCESSION>
DHC

> <WIKIPEDIA_ACCESSION>
Caffeic_acid

> <PUBMED_CITATION>
21503726

$$$$