Mrv0541 02211414582D          

 13 13  0  0  0  0            999 V2000
    9.1573   -7.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7283   -7.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1573   -6.4530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8718   -7.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7283   -6.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0139   -6.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4428   -6.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0139   -5.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4428   -5.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7283   -4.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2994   -4.8030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7283   -3.9780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4428   -7.6905    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:17395

> <NAME>
cis-caffeic acid

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

> <STAR>
3

> <SECONDARY_ID>
CHEBI:36089; CHEBI:13929; CHEBI:3292; CHEBI:19880; CHEBI:22979; CHEBI:19881

> <SYNONYM>
cis-Caffeic acid; Caffeic acid; Caffeate; 3,4-Dihydroxycinnamic acid

> <IUPAC_NAME>
(2Z)-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-RQOWECAXSA-N

> <CAS_REGISTRY_NUMBER>
331-39-5

> <REAXYS_REGISTRY_NUMBER>
2210884

> <CHEMIDPLUS>
331-39-5

> <DRUGBANK_ACCESSION>
DB01880

> <KEGG_COMPOUND_ACCESSION>
C01481

> <METACYC_ACCESSION>
CPD-8098

> <PUBMED_CITATION>
19812218; 19952409; 24088646; 24138287; 24206679

$$$$