5283231
  CDK     0908232200

 27 28  0  0  0  0  0  0  0  0999 V2000
    6.6679   -0.6372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8830   -2.2123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2554   -3.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8240    0.2026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1529   -1.3047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6378   -0.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4854   -1.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8203   -1.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900   -2.3838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7404   -2.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7762   -3.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5654   -2.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4583   -0.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7008   -1.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0225   -3.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6076    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0925    1.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3031   -1.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9432   -0.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7570    2.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0877   -2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705   -2.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2419    2.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0035    0.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9063    3.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5186    0.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0 
  1 25  1  0  0  0  0 
  2 10  1  0  0  0  0 
  2 23  1  0  0  0  0 
  3 11  2  0  0  0  0 
  4 23  2  0  0  0  0 
  5 25  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 14  1  0  0  0  0 
  8 11  1  0  0  0  0 
  8 15  2  0  0  0  0 
  9 13  2  0  0  0  0 
 10 12  1  0  0  0  0 
 10 19  1  1  0  0  0 
 11 13  1  0  0  0  0 
 12 16  1  0  0  0  0 
 14 20  2  0  0  0  0 
 15 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 20  1  0  0  0  0 
 18 21  1  0  0  0  0 
 19 22  2  0  0  0  0 
 21 24  1  0  0  0  0 
 24 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
M  END
> <ID>
CHEBI:197144

> <NAME>
clavulolactone III

> <STAR>
2

> <IUPAC_NAME>
[(1S,5Z)-1-[(Z)-oct-2-enyl]-4-oxo-5-[(E)-3-[(2R)-5-oxooxolan-2-yl]prop-2-enylidene]cyclopent-2-en-1-yl] acetate

> <FORMULA>
C22H28O5

> <MASS>
372.461

> <MONOISOTOPIC_MASS>
372.19367

> <CHARGE>
0

> <SMILES>
O([C@]1(C/C=C\CCCCC)/C(/C(=O)C=C1)=C/C=C/[C@@H]2OC(=O)CC2)C(=O)C

> <INCHI>
InChI=1S/C22H28O5/c1-3-4-5-6-7-8-15-22(27-17(2)23)16-14-20(24)19(22)11-9-10-18-12-13-21(25)26-18/h7-11,14,16,18H,3-6,12-13,15H2,1-2H3/b8-7-,10-9+,19-11+/t18-,22-/m0/s1

> <INCHIKEY>
HSBZTFDKHKMFDC-PLWPPGCESA-N

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA03120017

$$$$