CDK     1030232203

 26 28  0  0  0  0  0  0  0  0999 V2000
    6.4302    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4290   -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
    0.7144    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  3  5  2  0  0  0  0 
  3  6  1  0  0  0  0 
  4  7  2  0  0  0  0 
  4  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
  6 11  1  0  0  0  0 
  6 12  2  0  0  0  0 
  7 13  1  0  0  0  0 
  8 14  2  0  0  0  0 
 10 15  2  0  0  0  0 
 11 16  2  0  0  0  0 
 13 17  1  0  0  0  0 
 13 18  2  0  0  0  0 
 14 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 21 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  6  0  0  0 
 22 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  1  0  0  0  0 
  7 11  1  0  0  0  0 
 12 15  1  0  0  0  0 
 14 18  1  0  0  0  0 
M  END
> <ID>
CHEBI:223394

> <NAME>
Termstrin A

> <STAR>
2

> <IUPAC_NAME>
3-methyl-4-(1,3,5-trihydroxy-9,10-dioxoanthracen-2-yl)butanoic acid

> <FORMULA>
C19H16O7

> <MASS>
356.330

> <MONOISOTOPIC_MASS>
356.08960

> <CHARGE>
0

> <SMILES>
O=C1C2=C(O)C=CC=C2C(=O)C3=C1C=C(O)C(=C3O)C[C@H](CC(=O)O)C

> <INCHI>
InChI=1S/C19H16O7/c1-8(6-14(22)23)5-10-13(21)7-11-16(18(10)25)17(24)9-3-2-4-12(20)15(9)19(11)26/h2-4,7-8,20-21,25H,5-6H2,1H3,(H,22,23)/t8-/m1/s1

> <INCHIKEY>
UBTFNPBLJPNBAO-MRVPVSSYSA-N

$$$$