Marvin  05020813382D          

 16 16  0  0  1  0            999 V2000
    0.0000   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  6  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4 10  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  2  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <ID>
CHEBI:17333

> <NAME>
chorismic acid

> <DEFINITION>
The (3R,4R)-stereoisomer of 5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:3677; CHEBI:23227

> <SYNONYM>
Chorismic acid; (3R-trans)-3-((1-carboxyethenyl)oxy)-4-hydroxy-1,5-cyclohexadiene-1-carboxylic acid; (3R,4R)-3-[(1-carboxyvinyl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid

> <IUPAC_NAME>
(3R,4R)-3-[(1-carboxyethenyl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid

> <FORMULA>
C10H10O6

> <MASS>
226.18280

> <MONOISOTOPIC_MASS>
226.04774

> <CHARGE>
0

> <SMILES>
O[C@@H]1C=CC(=C[C@H]1OC(=C)C(O)=O)C(O)=O

> <INCHI>
InChI=1S/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1

> <INCHIKEY>
WTFXTQVDAKGDEY-HTQZYQBOSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
5038108

> <CAS_REGISTRY_NUMBER>
617-12-9

> <REAXYS_REGISTRY_NUMBER>
2217365

> <CHEMIDPLUS>
617-12-9

> <ECMDB_ACCESSION>
ECMDB12199

> <KEGG_COMPOUND_ACCESSION>
C00251

> <KNAPSACK_ACCESSION>
C00000733

> <WIKIPEDIA_ACCESSION>
Chorismic_acid

> <YMDB_ACCESSION>
YMDB00148

> <PUBMED_CITATION>
11745165; 23757404; 4897776; 5834235; 8744423; 8971708

$$$$