Mrv0541 02231219542D          

 26 26  0  0  1  0            999 V2000
   32.8629  -14.9689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5133  -16.6759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5171  -16.3280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4108  -12.2639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1523  -16.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5939  -15.0532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4108  -14.7390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.7433  -15.2239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   32.0782  -15.2239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.8233  -16.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9983  -16.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9587  -14.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4108  -13.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3456  -15.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1252  -13.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5609  -15.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1252  -12.6764    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   32.8397  -12.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9478  -15.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8397  -11.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1632  -15.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5543  -11.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5543  -10.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5501  -16.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2687   -9.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7654  -15.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
  2 11  2  0  0  0  0
  3 14  2  0  0  0  0
 17  4  1  1  0  0  0
  5 26  1  0  0  0  0
  6 26  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  1  0  0  0
  8 11  1  0  0  0  0
  8 12  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB023346

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-18,21,23H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t14-,16+,17+,18+/m0/s1

> <INCHI_KEY>
ROUDCKODIMKLNO-CTBSXBMHSA-N

> <FORMULA>
C20H32O6

> <MOLECULAR_WEIGHT>
368.4645

> <EXACT_MASS>
368.219888756

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
42.053318836350265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]-6-oxoheptanoic acid

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
2.407974068333333

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.660021138791254

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.095565204456448

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263171149981344

> <JCHEM_POLAR_SURFACE_AREA>
111.9

> <JCHEM_REFRACTIVITY>
98.9599

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-Keto-PGE1

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023346

> <GENERIC_NAME>
6-Ketoprostaglandin E1

$$$$