Marvin  08080713082D          
 
 26 27  0  0  1  0            999 V2000
    0.2169   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5678    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5362   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7112   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1237   -1.5395    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.9967   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7112   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5362   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9967    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718   -1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718    1.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2506   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9651   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9651   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5268    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9393   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7643   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1768    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6795   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6795    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3940   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1084   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1  2  2  0  0  0  0
  2 19  1  0  0  0  0
  3  1  1  0  0  0  0
  3 12  1  1  0  0  0
  3  4  1  0  0  0  0
  5  2  1  0  0  0  0
  4  5  1  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 16  1  6  0  0  0
  7  9  1  1  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 16 18  2  0  0  0  0
 18 17  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 25  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <ID>
CHEBI:3707

> <NAME>
cinerin II

> <STAR>
3

> <SYNONYM>
Cinerin II; cinerin II; 3-(but-2-enyl)-2-methyl-4-oxocyclopent-2-enyl 2,2-dimethyl-3-(3-methoxy-2-methyl-3-oxoprop-1-enyl)cyclopropanecarboxylate; 3-(3-methoxy-2-methyl-3-oxo-1-propenyl)-2,2-dimethylcyclopropanecarboxylic acid 3-(2-butenyl)-2-methyl-4-oxo-2-cyclopenten-1-yl ester

> <IUPAC_NAME>
(1S)-3-[(2Z)-but-2-en-1-yl]-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3R)-3-[(1E)-3-methoxy-2-methyl-3-oxoprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate

> <FORMULA>
C21H28O5

> <MASS>
360.44402

> <MONOISOTOPIC_MASS>
360.19367

> <CHARGE>
0

> <SMILES>
COC(=O)C(\C)=C\[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(C\C=C/C)=C2C)C1(C)C

> <INCHI>
InChI=1S/C21H28O5/c1-7-8-9-14-13(3)17(11-16(14)22)26-20(24)18-15(21(18,4)5)10-12(2)19(23)25-6/h7-8,10,15,17-18H,9,11H2,1-6H3/b8-7-,12-10+/t15-,17+,18+/m1/s1

> <INCHIKEY>
SHCRDCOTRILILT-WOBDGSLYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2178019

> <CAS_REGISTRY_NUMBER>
121-20-0

> <CHEMIDPLUS>
121-20-0

> <KEGG_COMPOUND_ACCESSION>
C09846

> <KNAPSACK_ACCESSION>
C00003034

$$$$