Marvin  05020813552D          

 16 16  0  0  1  0            999 V2000
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  2  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
   -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
   -0.7145    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2 15  1  0  0  0  0
 15  3  1  0  0  0  0
  3  8  1  0  0  0  0
  1  4  2  0  0  0  0
  4  5  1  0  0  0  0
  3  5  2  0  0  0  0
  2  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 15 16  1  6  0  0  0
M  END
> <ID>
CHEBI:17582

> <NAME>
isochorismic acid

> <STAR>
3

> <SECONDARY_ID>
CHEBI:24883; CHEBI:5997; CHEBI:14464

> <SYNONYM>
Isochorismic acid

> <IUPAC_NAME>
(5S,6S)-5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid

> <FORMULA>
C10H10O6

> <MASS>
226.18280

> <MONOISOTOPIC_MASS>
226.04774

> <CHARGE>
0

> <SMILES>
O[C@@H]1[C@@H](OC(=C)C(O)=O)C=CC=C1C(O)=O

> <INCHI>
InChI=1S/C10H10O6/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m0/s1

> <INCHIKEY>
NTGWPRCCOQCMGE-YUMQZZPRSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2943868

> <CAS_REGISTRY_NUMBER>
22642-82-6

> <KEGG_COMPOUND_ACCESSION>
C00885

> <KNAPSACK_ACCESSION>
C00007614

$$$$