15560597
  CDK     0602212312

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.4864    1.6023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9913    2.5884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7918    1.3681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7928    0.9384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917   -1.1237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058    0.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058    1.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4864    0.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9913    0.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9913    1.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2768    0.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9678    0.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058    2.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2768    1.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7427   -0.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5393    1.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5500   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5393    0.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8062   -1.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7918    0.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6135   -1.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8698   -2.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6771   -2.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629    0.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0 
  1 12  1  0  0  0  0 
  2 10  2  0  0  0  0 
  3 16  1  0  0  0  0 
  3 20  1  0  0  0  0 
  4 12  2  0  0  0  0 
  5 15  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
  7 10  1  0  0  0  0 
  7 13  1  0  0  0  0 
  8 12  1  0  0  0  0 
  8 15  1  0  0  0  0 
  9 11  1  0  0  0  0 
 10 14  1  0  0  0  0 
 11 14  2  0  0  0  0 
 11 18  1  0  0  0  0 
 14 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 22 25  2  0  0  0  0 
 23 24  1  0  0  0  0 
 25 26  1  0  0  0  0 
M  END
> <ID>
CHEBI:174798

> <NAME>
Monascoflavin

> <STAR>
2

> <IUPAC_NAME>
3-hexanoyl-9a-methyl-6-[(E)-prop-1-enyl]-3,3a,4,8-tetrahydrouro[3,2-g]isochromene-2,9-dione

> <FORMULA>
C21H26O5

> <MASS>
358.434

> <MONOISOTOPIC_MASS>
358.17802

> <CHARGE>
0

> <SMILES>
O1C2(C(C(C1=O)C(=O)CCCCC)CC3=C(C2=O)COC(=C3)/C=C/C)C

> <INCHI>
InChI=1S/C21H26O5/c1-4-6-7-9-17(22)18-16-11-13-10-14(8-5-2)25-12-15(13)19(23)21(16,3)26-20(18)24/h5,8,10,16,18H,4,6-7,9,11-12H2,1-3H3/b8-5+

> <INCHIKEY>
XXKNHBAFFJINCK-VMPITWQZSA-N

$$$$