20348793
  CDK     1106202311

 22 23  0  0  0  0  0  0  0  0999 V2000
    5.9369   -0.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    2.7308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.2192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3888    0.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3888    1.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363    0.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363    1.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0 
  2 13  2  0  0  0  0 
  3 22  1  0  0  0  0 
  4 22  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  2  0  0  0  0 
  5  9  1  0  0  0  0 
  6 12  1  0  0  0  0 
  7 13  1  0  0  0  0 
  7 15  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  8 16  2  0  0  0  0 
 10 13  1  0  0  0  0 
 10 18  2  0  0  0  0 
 11 12  2  0  0  0  0 
 11 14  1  0  0  0  0 
 11 19  1  0  0  0  0 
 14 17  1  0  0  0  0 
 16 20  1  0  0  0  0 
 17 22  1  0  0  0  0 
 18 21  1  0  0  0  0 
 20 21  2  0  0  0  0 
M  END
> <ID>
CHEBI:166699

> <NAME>
7C-Aglycone

> <STAR>
2

> <IUPAC_NAME>
(Z)-4-methyl-6-(3-methyl-1,4-dioxonaphthalen-2-yl)hex-4-enoic acid

> <FORMULA>
C18H18O4

> <MASS>
298.338

> <MONOISOTOPIC_MASS>
298.12051

> <CHARGE>
0

> <SMILES>
O=C1C(C/C=C(\CCC(O)=O)/C)=C(C(=O)C=2C1=CC=CC2)C

> <INCHI>
InChI=1S/C18H18O4/c1-11(8-10-16(19)20)7-9-13-12(2)17(21)14-5-3-4-6-15(14)18(13)22/h3-7H,8-10H2,1-2H3,(H,19,20)/b11-7-

> <INCHIKEY>
BCNIZSHMXASUGF-XFFZJAGNSA-N

$$$$