Mrv0541 02251208152D          

 30 30  0  0  1  0            999 V2000
   17.5627   -9.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7556  -10.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2036   -9.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3966   -9.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8446   -8.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0376   -9.1573    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4856   -8.5442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7827   -9.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9757  -10.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7207  -10.8981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2057  -11.5655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0307  -11.5655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7207  -12.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9361  -11.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2687  -12.4630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9361  -11.1530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2687  -10.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3549   -9.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6875   -9.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9338   -9.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2664   -9.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5127   -9.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8452   -9.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9314   -8.2435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0916   -9.3995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0053  -10.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2516  -10.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1654  -11.3760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6727  -10.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4264  -10.3694    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM041084

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H38O7/c1-2-3-6-9-17(26)12-13-20-19(21(27)14-22(20)28)10-7-4-5-8-11-23(29)30-18(15-24)16-25/h4,7,12-13,17-20,22,24-26,28H,2-3,5-6,8-11,14-16H2,1H3/b7-4-,13-12+/t17-,19-,20-,22-/m0/s1

> <INCHI_KEY>
HJWDPZIOTMUWRW-KSGZNQJUSA-N

> <FORMULA>
C23H38O7

> <MOLECULAR_WEIGHT>
426.5436

> <EXACT_MASS>
426.26175357

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
48.39020099786732

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dihydroxypropan-2-yl (5Z)-7-[(1S,2S,3S)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoate

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
2.050727238999999

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.647868618719201

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.132984734999859

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263154575766143

> <JCHEM_POLAR_SURFACE_AREA>
124.29

> <JCHEM_REFRACTIVITY>
116.45899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dihydroxypropan-2-yl (5Z)-7-[(1S,2S,3S)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Prostaglandin PGE2 glyceryl ester

$$$$