Marvin  08220623502D          

 15 16  0  0  0  0            999 V2000
    0.4090    0.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4090   -0.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1937    0.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2360    0.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1937   -0.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2360   -0.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6786    0.0229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    1.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0403    0.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486   -1.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0403   -0.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0524   -1.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3982    0.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5547    1.4112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2232    0.0229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 13 15  2  0  0  0  0
  5  7  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <ID>
CHEBI:16445

> <NAME>
stipitatonic acid

> <STAR>
3

> <SECONDARY_ID>
CHEBI:9273; CHEBI:15117; CHEBI:26778

> <SYNONYM>
stipitatonic acid; Stipitatonate; 3,6-dihydroxy-5-oxocyclohepta-1,3,6-triene-1,2-dicarboxylic anhydride; 3,6-dihydroxy-5-oxo-1,3,6-cycloheptatriene-1,2-dicarboxylic anhydride

> <IUPAC_NAME>
4,7-dihydroxy-1H-cyclohepta[c]furan-1,3,6-trione

> <FORMULA>
C9H4O6

> <MASS>
208.12446

> <MONOISOTOPIC_MASS>
208.00079

> <CHARGE>
0

> <SMILES>
Oc1cc(=O)c(O)cc2C(=O)OC(=O)c12

> <INCHI>
InChI=1S/C9H4O6/c10-4-1-3-7(6(12)2-5(4)11)9(14)15-8(3)13/h1-2,12H,(H,10,11)

> <INCHIKEY>
IECSWTFJOUGQFO-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
606-39-3

> <CHEMIDPLUS>
606-39-3

> <KEGG_COMPOUND_ACCESSION>
C02080

$$$$