Ketcher 04231514392D 1   1.00000     0.00000     0

 24 24  0     1  0            999 V2000
    7.4285   -3.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4242   -4.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4714   -3.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2939   -3.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4838   -5.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2939   -5.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8846   -4.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1593   -2.4907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1596   -3.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1596   -4.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0292   -3.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0292   -5.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8905   -3.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8948   -4.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0292   -6.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7602   -3.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7602   -5.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6300   -3.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6300   -4.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4955   -3.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4955   -5.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3611   -3.7514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5123   -2.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3653   -4.7542    0.0000 C   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  6     0  0
  2  5  1  0     0  0
  2  6  1  1     0  0
  3  7  1  0     0  0
  3  8  2  0     0  0
  4  9  1  0     0  0
  6 10  2  0     0  0
  9 11  1  0     0  0
 10 12  1  0     0  0
 11 13  1  0     0  0
 12 14  1  0     0  0
 12 15  2  0     0  0
 13 16  1  0     0  0
 14 17  1  0     0  0
 16 18  1  0     0  0
 17 19  1  0     0  0
 18 20  1  0     0  0
 19 21  1  0     0  0
 20 22  1  0     0  0
 20 23  2  0     0  0
 21 24  1  0     0  0
  5  7  2  0     0  0
M  END
> <ID>
CHEBI:85552

> <NAME>
15-dehydroprostaglandin A1

> <DEFINITION>
A member of the class of prostaglandins A obtained by oxidation of the 15-hydroxy group of prostaglandin A1 to the corresponding ketone.

> <STAR>
3

> <IUPAC_NAME>
(13E)-9,15-dioxoprosta-10,13-dien-1-oic acid

> <FORMULA>
C20H30O4

> <MASS>
334.44980

> <MONOISOTOPIC_MASS>
334.21441

> <CHARGE>
0

> <SMILES>
CCCCCC(=O)\C=C\[C@H]1C=CC(=O)[C@@H]1CCCCCCC(O)=O

> <INCHI>
InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-16,18H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,18+/m0/s1

> <INCHIKEY>
YKXHFAJZOFTAOC-DTXSUPOZSA-N

> <PUBMED_CITATION>
8086429

$$$$