25 27  0  0  0  0  0  0  0  0999 V2000
   22.3862  -20.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5275  -19.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9876  -19.9980    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   22.3804  -21.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7334  -20.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5336  -18.3475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1565  -21.1393    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   20.1622  -18.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5275  -22.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9507  -19.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7334  -21.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7509  -17.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8161  -20.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8220  -19.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9564  -18.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2735  -20.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9507  -22.5440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7392  -16.2522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2852  -17.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0987  -19.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1565  -21.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7241  -16.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7098  -18.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6059  -17.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1303  -22.5476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  3  1  0     0  0
  1  4  2  0     0  0
  2  5  2  0     0  0
  2  6  1  0     0  0
  3  7  1  0     0  0
  3  8  1  0     0  0
  4  9  1  0     0  0
  5 10  1  0     0  0
  5 11  1  0     0  0
  6 12  1  0     0  0
  7 13  1  0     0  0
  8 14  1  0     0  0
 10 15  2  0     0  0
 10 16  1  0     0  0
 11 17  1  0     0  0
 12 18  2  0     0  0
 15 19  1  0     0  0
 16 20  1  0     0  0
 17 21  1  0     0  0
 19 22  2  0     0  0
  9 11  2  0     0  0
 12 15  1  0     0  0
 19 20  1  0     0  0
 14 23  2  0     0  0
  8 24  1  0     0  0
  4 25  1  0     0  0
M  END
> <ID>
CHEBI:82582

> <NAME>
1,2,3,4-Tetrahydro-alpha,7-dihydroxy-beta-(hydroxymethyl)-9-methoxy-3,4-dioxocyclopenta[c][1]benzopyran-6-propanal

> <STAR>
2

> <FORMULA>
C17H16O8

> <MASS>
348.30410

> <MONOISOTOPIC_MASS>
348.08452

> <CHARGE>
0

> <SMILES>
COc1cc(O)c(C(CO)C(O)C=O)c2oc(=O)c3C(=O)CCc3c12

> <INCHI>
InChI=1S/C17H16O8/c1-24-12-4-10(21)13(8(5-18)11(22)6-19)16-15(12)7-2-3-9(20)14(7)17(23)25-16/h4,6,8,11,18,21-22H,2-3,5H2,1H3

> <INCHIKEY>
XSQLDUBMTHWWOR-UHFFFAOYSA-N

> <KEGG_COMPOUND_ACCESSION>
C19591

$$$$