Mrv0541 02231218572D          

 25 25  0  0  1  0            999 V2000
   24.7199  -20.6126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0695  -18.9056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6174  -16.2006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3589  -20.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8005  -18.9899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9499  -19.1606    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.6174  -18.6756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.2049  -19.9452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.2848  -19.1606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.0299  -19.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1653  -18.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6174  -17.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5522  -19.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3318  -17.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3318  -16.6131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.7675  -19.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0463  -16.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0463  -15.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1544  -19.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7609  -14.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3698  -19.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7609  -14.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7567  -20.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4753  -13.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9720  -19.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  9  2  1  6  0  0  0
 15  3  1  1  0  0  0
  4 25  1  0  0  0  0
  5 25  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 16  2  0  0  0  0
 14 15  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 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022448

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O5/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/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4+,13-12+/t15-,16+,17+,18-,19+/m0/s1

> <INCHI_KEY>
PXGPLTODNUVGFL-UAAPODJFSA-N

> <FORMULA>
C20H34O5

> <MOLECULAR_WEIGHT>
354.481

> <EXACT_MASS>
354.240624198

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.70056243906626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoic acid

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
2.6110544173333317

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.513964334215405

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.355294048784039

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263153076120291

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
100.47070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-trans-PGF2α

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022448

> <GENERIC_NAME>
Prostaglandin F2a

$$$$