Mrv0541 02231219282D          

 24 24  0  0  1  0            999 V2000
    9.1827   -8.8582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5322   -7.1512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0801   -4.4464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027   -5.5794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6612   -6.9385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4127   -7.4062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0801   -6.9212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6676   -8.1908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7475   -7.4062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4927   -8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6280   -7.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0801   -6.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0151   -7.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7946   -5.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7946   -4.8588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5091   -4.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2304   -7.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5091   -3.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2235   -3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0589   -6.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2235   -2.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2743   -6.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9380   -1.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -8.5102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  9  2  1  1  0  0  0
 15  3  1  1  0  0  0
  4 22  1  0  0  0  0
  5 22  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  6  0  0  0
  7  9  1  0  0  0  0
  7 12  1  1  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  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
 13 24  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002277

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O6/c1-2-3-4-5-12(19)6-8-14-15(17(22)11-16(14)21)10-13(20)7-9-18(23)24/h6,8,12,14-17,19,21-22H,2-5,7,9-11H2,1H3,(H,23,24)/b8-6+/t12-,14+,15+,16-,17-/m0/s1

> <INCHI_KEY>
DNKGWNLXBRCUCF-FNQTXCPHSA-N

> <FORMULA>
C18H30O6

> <MOLECULAR_WEIGHT>
342.4272

> <EXACT_MASS>
342.204238692

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
37.9419593015005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(1R,2R,3S,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]-4-oxopentanoic acid

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
0.9046210186666667

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.508760672398797

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2551504269314036

> <JCHEM_PKA_STRONGEST_BASIC>
-1.626314631019019

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
90.7935

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(1R,2R,3S,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]-4-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002277

> <GENERIC_NAME>
2,3-Dinor-6-keto-prostaglandin F1 a

> <SYNONYMS>
2,3-dinor-11b-PGF2a; 2,3-dinor-6-keto-prostaglandin F1 alpha; 9S,11S,13S-trihydroxy-2,3-dinor-5Z,13E-prostadienoate; 9S,11S,13S-trihydroxy-2,3-dinor-5Z,13E-prostadienoic acid

$$$$