CDK     1023151746

 24 25  0  0  0  0  0  0  0  0999 V2000
   -9.4930    6.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6860    7.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1339    6.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3270    6.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7749    5.9744    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -5.9680    6.1460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5555    6.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7485    6.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1354    7.2409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6623    5.8684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9478    5.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9478    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2333    4.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5188    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8044    4.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0899    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3754    4.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3390    4.6309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3754    3.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4159    5.5329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6709    4.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4778    4.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0299    5.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8369    5.0183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  5  4  1  4  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  1  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  6  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  2  0  0  0  0 
 10 20  1  0  0  0  0 
  6 20  1  0  0  0  0 
 20 21  1  1  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  5 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
M  END
> <ID>
CHEBI:89568

> <NAME>
bicyclo-PGE2

> <STAR>
2

> <SYNONYM>
(Z)-7-[(1R,3aS,7aS)-4-butyl-2,5-dioxo-3,3a,4,6,7,7a-hexahydro-1H-inden-1-yl]hept-5-enoic acid; (5Z,11beta)-9,15-Dioxo-11,16-cycloprost-5-en-1-oic acid; (5Z)-7-[(1R,3aS,7aS)-4-butyl-2,5-dioxo-octahydro-1H-inden-1-yl]hept-5-enoic acid

> <FORMULA>
C20H30O4

> <MASS>
334.451

> <MONOISOTOPIC_MASS>
334.21441

> <CHARGE>
0

> <SMILES>
CCCCC1[C@H]2CC(=O)[C@H](C/C=C\CCCC(O)=O)[C@H]2CCC1=O

> <INCHI>
InChI=1S/C20H30O4/c1-2-3-8-16-17-13-19(22)15(14(17)11-12-18(16)21)9-6-4-5-7-10-20(23)24/h4,6,14-17H,2-3,5,7-13H2,1H3,(H,23,24)/b6-4-/t14-,15-,16?,17+/m1/s1

> <INCHIKEY>
CGCZPIJMGKLVTQ-PAJBVNRRSA-N

> <PUBMED_CITATION>
20671299

$$$$