CDK     1030232203

 24 25  0  0  0  0  0  0  0  0999 V2000
    5.7158   -0.4125    0.0000 O   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
    5.0013    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
    4.2868    1.2375    0.0000 C   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
    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 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    0.8250    0.0000 O   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
    6.4302    0.8250    0.0000 O   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
    2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.6500    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
    2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.4750    0.0000 O   0  0  0  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
    5.7158   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   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 
  8  4  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  1  1  0  0  0 
  8 15  1  0  0  0  0 
 10 16  2  0  0  0  0 
 13 17  1  0  0  0  0 
 15 18  2  0  0  0  0 
 15 19  1  0  0  0  0 
 17 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
 20 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  7  9  1  0  0  0  0 
 12 16  1  0  0  0  0 
M  END
> <ID>
CHEBI:225048

> <NAME>
Incarxanthone E

> <STAR>
2

> <IUPAC_NAME>
methyl 3-[5-hydroxy-3-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-4-oxochromen-2-yl]propanoate

> <FORMULA>
C16H16O8

> <MASS>
336.296

> <MONOISOTOPIC_MASS>
336.08452

> <CHARGE>
0

> <SMILES>
O=C1C2=C(OC(=C1[C@H](O)C(=O)OC)CCC(=O)OC)C=CC=C2O

> <INCHI>
InChI=1S/C16H16O8/c1-22-11(18)7-6-10-13(15(20)16(21)23-2)14(19)12-8(17)4-3-5-9(12)24-10/h3-5,15,17,20H,6-7H2,1-2H3/t15-/m0/s1

> <INCHIKEY>
KQUQXMXRXNOYRZ-HNNXBMFYSA-N

$$$$