25 27  0  0  1  0  0  0  0  0999 V2000
   22.8372  -20.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9963  -19.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7314  -18.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4759  -15.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4759  -16.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7357  -17.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9255  -16.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9255  -15.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7357  -14.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2553  -17.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0951  -15.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2553  -14.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6752  -13.5074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9255  -13.8573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.9255  -18.0566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.7357  -18.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4759  -19.4563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.9255  -19.4563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2862  -14.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0964  -15.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3112  -18.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3215  -17.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6427  -17.7115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9431  -17.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5792  -17.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  4  9  1  0     0  0
  7 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
  8 12  1  0     0  0
 12 13  2  0     0  0
  8 14  1  1     0  0
  7 15  1  1     0  0
  6 16  1  0     0  0
 16 17  1  0     0  0
 16 18  2  0     0  0
  4 19  1  6     0  0
 19 20  1  0     0  0
  2 17  1  1     0  0
  2 21  1  6     0  0
 21 22  1  0     0  0
 21 23  2  0     0  0
  3 24  1  6     0  0
 24 25  1  0     0  0
M  END
> <ID>
CHEBI:80730

> <NAME>
Coronatine

> <STAR>
2

> <FORMULA>
C18H25NO4

> <MASS>
319.39540

> <MONOISOTOPIC_MASS>
319.17836

> <CHARGE>
0

> <SMILES>
CC[C@H]1C[C@@]1(NC(=O)C1=C[C@H](CC)C[C@H]2[C@@H]1CCC2=O)C(O)=O

> <INCHI>
InChI=1S/C18H25NO4/c1-3-10-7-13-12(5-6-15(13)20)14(8-10)16(21)19-18(17(22)23)9-11(18)4-2/h8,10-13H,3-7,9H2,1-2H3,(H,19,21)(H,22,23)/t10-,11+,12+,13+,18+/m1/s1

> <INCHIKEY>
FMGBNISRFNDECK-CZSBRECXSA-N

> <CAS_REGISTRY_NUMBER>
62251-96-1

> <KEGG_COMPOUND_ACCESSION>
C16790

> <KNAPSACK_ACCESSION>
C00000367

$$$$