Ketcher 06042012082D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    1.7316  -21.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8656  -21.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5975  -21.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4636  -21.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4636  -23.0235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3296  -22.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3296  -21.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1955  -21.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1955  -23.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616  -22.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616  -21.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4636  -20.0234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7316  -20.0234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9276  -23.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9276  -21.0234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3296  -19.5234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616  -19.5234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  1  6  1  0     0  0
  8  9  1  0     0  0
  7 10  1  0     0  0
  5  8  1  0     0  0
  7  6  1  0     0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
 11 14  1  0     0  0
  9 12  1  0     0  0
 11 10  1  0     0  0
 10  9  2  0     0  0
  7 15  2  0     0  0
  1 16  1  0     0  0
 13 17  1  0     0  0
 14 18  1  1     0  0
 11 19  1  1     0  0
 19 20  1  0     0  0
 19 21  2  0     0  0
M  END
> <ID>
CHEBI:152052

> <NAME>
agnestin A

> <DEFINITION>
A member of the class of xanthones that is 1,2-dihydro-9H-xanthen-9-one substituted by a carboxy group at position 1R, hydroxy groups at positions 2R and 8, and a methyl group at position 3. It has been isolated from the fungus Paecilomyces variotti.

> <STAR>
3

> <IUPAC_NAME>
(1R,2R)-2,8-dihydroxy-3-methyl-9-oxo-2,9-dihydro-1H-xanthene-1-carboxylic acid

> <FORMULA>
C15H12O6

> <MASS>
288.255

> <MONOISOTOPIC_MASS>
288.06339

> <CHARGE>
0

> <SMILES>
C1(=CC=CC2=C1C(C=3[C@H]([C@H](C(=CC3O2)C)O)C(O)=O)=O)O

> <INCHI>
InChI=1S/C15H12O6/c1-6-5-9-11(12(13(6)17)15(19)20)14(18)10-7(16)3-2-4-8(10)21-9/h2-5,12-13,16-17H,1H3,(H,19,20)/t12-,13+/m1/s1

> <INCHIKEY>
PFGOJDXPCPCBJM-OLZOCXBDSA-N

> <PUBMED_CITATION>
30746079; 30996871

$$$$