5283097
  CDK     1202211636

 26 26  0  0  0  0  0  0  0  0999 V2000
    6.1726   -3.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5222   -1.7091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6095    0.5834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1364    0.9246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6949   -0.4344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4027   -1.9641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0701   -1.4791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6576   -2.7487    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4826   -2.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7375   -1.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6180   -1.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0701   -0.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7845    0.5834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7845   -0.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0049   -2.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7845    1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4990    1.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9595    0.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2203   -2.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4990    2.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0488   -1.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2135    3.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641   -0.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2135    3.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0926   -0.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3080    0.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0 
  2 10  2  0  0  0  0 
 13  3  1  6  0  0  0 
  4 26  1  0  0  0  0 
  5 26  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  6 11  1  6  0  0  0 
  7 10  1  0  0  0  0 
  7 12  1  1  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 15  1  0  0  0  0 
 12 14  2  0  0  0  0 
 13 14  1  0  0  0  0 
 13 16  1  0  0  0  0 
 13 18  1  0  0  0  0 
 15 19  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
M  END
> <ID>
CHEBI:185064

> <NAME>
15-methyl-15R-PGD2

> <STAR>
2

> <IUPAC_NAME>
(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid

> <FORMULA>
C21H34O5

> <MASS>
366.498

> <MONOISOTOPIC_MASS>
366.24062

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C21H34O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-18,22,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/b7-5-,14-12+/t16-,17-,18+,21-/m1/s1

> <INCHIKEY>
CTXLUMAOXBULOZ-BKVRKCTKSA-N

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA03010105

$$$$