Mrv0541 02231219392D          

 25 25  0  0  1  0            999 V2000
   26.0602  -16.8624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6745  -14.2287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2329  -15.5877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6081  -14.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7107  -18.5694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7516  -12.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0370  -13.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8021  -16.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7516  -12.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6306  -15.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0370  -14.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5868  -16.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1560  -16.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4660  -11.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2755  -17.1174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.6081  -16.6324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.9407  -17.1174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.0206  -17.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8460  -15.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3226  -14.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7583  -17.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5430  -17.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6081  -15.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3226  -15.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1956  -17.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  6  0  0  0
  2 19  1  0  0  0  0
  3 19  2  0  0  0  0
  4 20  2  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 17 13  1  6  0  0  0
 13 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  1  0  0  0
 17 25  1  0  0  0  0
 18 25  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0003175

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O5/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/h4,7,12-13,16-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,19-/m1/s1

> <INCHI_KEY>
YRTJDWROBKPZNV-KMXMBPPJSA-N

> <FORMULA>
C20H30O5

> <MOLECULAR_WEIGHT>
350.4492

> <EXACT_MASS>
350.20932407

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.04990499641221

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
3.636608624999999

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.678218203398721

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.303359015207499

> <JCHEM_PKA_STRONGEST_BASIC>
-2.93524020776586

> <JCHEM_POLAR_SURFACE_AREA>
91.66999999999999

> <JCHEM_REFRACTIVITY>
98.53769999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-Keto-PGE2

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0003175

> <GENERIC_NAME>
15-Keto-prostaglandin E2

> <SYNONYMS>
(5Z)-(13E)-11-alpha-hydroxy-9,15-dioxoprosta-5,13-dienoate; (5Z)-(13E)-11-alpha-hydroxy-9,15-dioxoprosta-5,13-dienoic acid; (5Z,13E)-11-alpha-hydroxy-9,15-dioxoprost-5,13-dienoate; (5Z,13E)-11-alpha-hydroxy-9,15-dioxoprost-5,13-dienoic acid; 15-Keto-PGE2; 15-keto-PGE2-alpha; 15-Ketoprostaglandin E2; 15-Oxo-PGE2; 15-oxo-PGE2-alpha

$$$$