Marvin  09171312032D          

 30 32  0  0  0  0            999 V2000
   -1.2033   -0.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2033   -1.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9178   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888   -1.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9178   -1.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256   -0.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6323   -0.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256   -1.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888   -2.6704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6323   -1.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9401   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9401   -1.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6546   -1.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6546   -0.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9178   -2.6704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888    0.6296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9401   -2.6704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690   -1.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0835   -1.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690    0.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0835    1.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6546    1.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7980   -1.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5124   -1.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2269   -1.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7980   -2.6704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690   -2.6704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7980    0.6296    0.0000 C   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
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  8 11  1  0  0  0  0
 12 15  1  0  0  0  0
 12  7  2  0  0  0  0
  7  9  1  0  0  0  0
  9 13  2  0  0  0  0
 13 14  1  0  0  0  0
  6 16  1  0  0  0  0
  3 17  2  0  0  0  0
 13 18  1  0  0  0  0
 19 15  1  0  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  2  0  0  0  0
 20 29  2  0  0  0  0
 23 30  1  0  0  0  0
M  END
> <ID>
CHEBI:75311

> <NAME>
methyl aklanonate

> <DEFINITION>
A methyl ester resulting from the formal condensation of aklanonic acid with methanol.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:31179

> <SYNONYM>
Aklanonic acid methyl ester; AAME

> <IUPAC_NAME>
methyl [4,5-dihydroxy-9,10-dioxo-3-(3-oxopentanoyl)-9,10-dihydroanthracen-2-yl]acetate

> <FORMULA>
C22H18O8

> <MASS>
410.37350

> <MONOISOTOPIC_MASS>
410.10017

> <CHARGE>
0

> <SMILES>
CCC(=O)CC(=O)c1c(O)c2C(=O)c3c(O)cccc3C(=O)c2cc1CC(=O)OC

> <INCHI>
InChI=1S/C22H18O8/c1-3-11(23)9-15(25)17-10(8-16(26)30-2)7-13-19(21(17)28)22(29)18-12(20(13)27)5-4-6-14(18)24/h4-7,24,28H,3,8-9H2,1-2H3

> <INCHIKEY>
IDEZUESUWKFILV-UHFFFAOYSA-N

> <KEGG_COMPOUND_ACCESSION>
C12422

> <METACYC_ACCESSION>
CPD-15729

> <PUBMED_CITATION>
7836284

$$$$