Mrv0541 02231219032D          

 25 25  0  0  1  0            999 V2000
   -2.1487    0.4063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1526   -0.4214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9346    0.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9461   -0.6719    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4388   -0.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4206    0.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1852    1.4502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175    0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2080   -1.4540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7289   -0.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0037    0.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0113   -0.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138    0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7023   -0.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0113   -1.6553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237    0.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4161   -0.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133    0.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336   -0.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8549    0.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8473   -0.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9005    1.5945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611   -0.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  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 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022553

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-17,19,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t16-,17-,19-/m1/s1

> <INCHI_KEY>
VXPBDCBTMSKCKZ-XQHNHVHJSA-N

> <FORMULA>
C20H32O5

> <MOLECULAR_WEIGHT>
352.4651

> <EXACT_MASS>
352.224974134

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.816985928672125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[(1R,2R,3R)-3-hydroxy-5-oxo-2-[(1E)-3-oxooct-1-en-1-yl]cyclopentyl]heptanoic acid

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
3.998530281666667

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.679786106102643

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.353231633523998

> <JCHEM_PKA_STRONGEST_BASIC>
-2.934992243688024

> <JCHEM_POLAR_SURFACE_AREA>
91.66999999999999

> <JCHEM_REFRACTIVITY>
97.42109999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-keto-PGE1

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022553

> <GENERIC_NAME>
(13E)-11a-Hydroxy-9,15-dioxoprost-13-enoic acid

$$$$