ISISHOST03240423212D 1   1.00000     0.00000  7818

 32 35  0     0  0            999 V2000
    0.7414   -0.2517    0.0000 C   0  0  1  0  0  0           0  0  0
    0.0276    0.1655    0.0000 C   0  0  1  0  0  0           0  0  0
    0.7379   -1.0759    0.0000 C   0  0  1  0  0  0           0  0  0
    1.4586    0.1517    0.0000 C   0  0  2  0  0  0           0  0  0
    0.7345    0.5793    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6931   -0.2448    0.0000 C   0  0  2  0  0  0           0  0  0
    0.0345    0.9931    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0207   -1.4931    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4483   -1.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4655    0.9793    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1759   -0.2621    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6966   -1.0724    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.4069    0.1690    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7000    0.5862    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7552    1.4034    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6793    1.4138    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1655   -1.0897    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1862    1.3897    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4069   -1.4897    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.1276   -0.2448    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4069    0.9966    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7621    2.2310    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8828   -1.5138    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1276   -1.0724    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4069   -2.3207    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8483    0.1690    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4724    2.6517    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5655   -0.2448    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0207   -0.6586    0.0000 H   0  0  0  0  0  0           0  0  0
    0.7345   -1.9000    0.0000 H   0  0  0  0  0  0           0  0  0
    1.4552   -0.6724    0.0000 H   0  0  0  0  0  0           0  0  0
   -0.7034   -1.8966    0.0000 H   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
  1  5  1  1     0  0
  2  6  1  0     0  0
  2  7  1  0     0  0
  3  8  1  0     0  0
  3  9  1  0     0  0
  4 10  1  0     0  0
  4 11  1  0     0  0
  6 12  1  0     0  0
  6 13  1  0     0  0
  6 14  1  1     0  0
  7 15  1  0     0  0
  7 16  2  0     0  0
  9 17  1  0     0  0
 10 18  1  0     0  0
 12 19  1  0     0  0
 13 20  1  0     0  0
 13 21  2  0     0  0
 15 22  1  0     0  0
 17 23  2  0     0  0
 19 24  1  0     0  0
 19 25  1  6     0  0
 20 26  1  0     0  0
 22 27  1  0     0  0
 26 28  1  0     0  0
  8 12  1  0     0  0
 10 15  2  0     0  0
 11 17  1  0     0  0
 20 24  2  0     0  0
  2 29  1  6     0  0
  3 30  1  1     0  0
  4 31  1  1     0  0
 12 32  1  6     0  0
M  END
> <ID>
CHEBI:8692

> <NAME>
Quassin

> <STAR>
2

> <SYNONYM>
Quassin; Nigakilactone D

> <FORMULA>
C22H28O6

> <MASS>
388.455

> <MONOISOTOPIC_MASS>
388.18859

> <CHARGE>
0

> <SMILES>
COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@H]4C(C)=C(OC)C(=O)[C@@H]([C@@]34C)[C@@]2(C)C1=O

> <INCHI>
InChI=1S/C22H28O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15,19H,8-9H2,1-6H3/t10-,12+,13+,15-,19+,21-,22+/m1/s1

> <INCHIKEY>
IOSXSVZRTUWBHC-LBTVDEKVSA-N

> <CAS_REGISTRY_NUMBER>
76-78-8

> <KEGG_COMPOUND_ACCESSION>
C08778

> <KNAPSACK_ACCESSION>
C00003726

$$$$