25 27  0  0  1  0  0  0  0  0999 V2000
   23.2001  -15.5663    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.3312  -14.4467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.6231  -15.5669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.7614  -16.9155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6534  -13.0766    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.9475  -14.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4042  -15.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5064  -14.4649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.0598  -16.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9111  -17.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9314  -12.4668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.4487  -12.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3989  -13.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2225  -15.7658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2056  -13.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7011  -14.8825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3911  -17.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9121  -19.1493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8868  -11.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9417  -14.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1160  -14.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9304  -12.8322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5713  -14.2046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9726  -15.9242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7390  -11.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  3  1  0     0  0
  1  4  1  0     0  0
  2  5  1  0     0  0
  2  6  1  0     0  0
  2  7  1  1     0  0
  3  8  1  0     0  0
  3  9  1  0     0  0
  4 10  1  0     0  0
  5 11  1  0     0  0
  5 12  1  0     0  0
  6 13  1  0     0  0
  6 14  2  0     0  0
  8 15  1  0     0  0
  8 16  1  6     0  0
  9 17  2  0     0  0
 10 18  2  0     0  0
 11 19  1  1     0  0
 16 20  1  0     0  0
 20 21  1  0     0  0
 20 22  2  0     0  0
  9 10  1  0     0  0
 11 15  1  0     0  0
 12 13  1  0     0  0
  1 23  1  6     0  0
  3 24  1  6     0  0
  5 25  1  6     0  0
M  END
> <ID>
CHEBI:3854

> <NAME>
Confertiflorin

> <STAR>
2

> <SYNONYM>
Confertiflorin; (+)-Confertiflorin

> <FORMULA>
C17H22O5

> <MASS>
306.354

> <MONOISOTOPIC_MASS>
306.14672

> <CHARGE>
0

> <SMILES>
C[C@H]1C[C@H](OC(C)=O)[C@@H]2[C@@H](OC(=O)C2=C)[C@@]2(C)[C@H]1CCC2=O

> <INCHI>
InChI=1S/C17H22O5/c1-8-7-12(21-10(3)18)14-9(2)16(20)22-15(14)17(4)11(8)5-6-13(17)19/h8,11-12,14-15H,2,5-7H2,1,3-4H3/t8-,11-,12-,14+,15+,17-/m0/s1

> <INCHIKEY>
VWBKXLDATRBPOE-VICSMPQUSA-N

> <CAS_REGISTRY_NUMBER>
17066-70-5

> <KEGG_COMPOUND_ACCESSION>
C09374

> <KNAPSACK_ACCESSION>
C00003235

$$$$