9-B1-phytoprostane
  Mrv2104 06072104202D          

 22 22  0  0  1  0            999 V2000
    6.4206   -0.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5068   -1.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0336   -0.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8621    0.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6136   -0.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2213   -2.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2213   -3.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9358   -3.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0944   -1.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6210   -2.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9359   -4.2441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6503   -3.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3648   -3.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0792   -3.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7937   -3.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5082   -3.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2227   -3.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9371   -3.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6516   -3.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3661   -3.0065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6516   -4.2440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3382    0.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  3  4  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  2  1  2  0  0  0  0
  2  6  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  5 22  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000212

> <DATABASE_NAME>
phytohub

> <SMILES>
CCC1=C(CCC1=O)\C=C\C(O)CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H28O4/c1-2-16-14(11-13-17(16)20)10-12-15(19)8-6-4-3-5-7-9-18(21)22/h10,12,15,19H,2-9,11,13H2,1H3,(H,21,22)/b12-10+

> <INCHI_KEY>
KXMANOZDITZERP-ZRDIBKRKSA-N

> <FORMULA>
C18H28O4

> <MOLECULAR_WEIGHT>
308.418

> <EXACT_MASS>
308.198759382

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9952718944771652

> <JCHEM_AVERAGE_POLARIZABILITY>
36.51464507432344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10E)-11-(2-ethyl-3-oxocyclopent-1-en-1-yl)-9-hydroxyundec-10-enoic acid

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
3.657641676666667

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.769121312595058

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.676745519899577

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5872747085735497

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
88.28729999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10E)-11-(2-ethyl-3-oxocyclopent-1-en-1-yl)-9-hydroxyundec-10-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$