Mrv0541 02241203392D          

 26 27  0  0  1  0            999 V2000
   14.4900   -5.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9355   -5.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3478   -6.7004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1553   -6.5263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2418   -5.7083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3159   -4.5665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0137   -7.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9562   -5.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7675   -7.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5938   -7.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2060   -8.4338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9912   -8.1771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0348   -9.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6470   -9.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4787  -10.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0881  -11.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9200  -11.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9558   -4.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3637   -3.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0779   -3.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0777   -2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7919   -2.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7917   -1.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0772   -0.8708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5059   -0.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5432   -3.7562    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  1  1  0  0  0  0
  1  6  2  0  0  0  0
  3  7  1  1  0  0  0
  5  8  1  1  0  0  0
  4  9  1  6  0  0  0
  9 10  2  0  0  0  0
 10 11  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  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  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
 19 26  1  0  0  0  0
 26 18  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0012110

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](O)CC(=O)[C@H]1CC1OC1CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O6/c1-2-3-4-6-13(21)9-10-14-15(17(23)12-16(14)22)11-19-18(26-19)7-5-8-20(24)25/h9-10,13-16,18-19,21-22H,2-8,11-12H2,1H3,(H,24,25)/b10-9+/t13-,14-,15-,16-,18?,19?/m0/s1

> <INCHI_KEY>
CBOBGOJUDRNUHE-HHECASJMSA-N

> <FORMULA>
C20H32O6

> <MOLECULAR_WEIGHT>
368.4645

> <EXACT_MASS>
368.219888756

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
41.93875058865127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(3-{[(1S,2S,3S)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]methyl}oxiran-2-yl)butanoic acid

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
2.2872732319999995

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.679366289923617

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.075543956032065

> <JCHEM_PKA_STRONGEST_BASIC>
-1.625167677588637

> <JCHEM_POLAR_SURFACE_AREA>
107.36

> <JCHEM_REFRACTIVITY>
97.83939999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(3-{[(1S,2S,3S)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]methyl}oxiran-2-yl)butanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012110

> <GENERIC_NAME>
5(6)-Epoxy Prostaglandin E1

$$$$