16-J1-phytoprostane
  Mrv2104 06072104202D          

 22 22  0  0  1  0            999 V2000
    8.2294   -4.3429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6307    4.9621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2966    4.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2173   -1.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4308   -2.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7364   -0.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4408    0.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9600    0.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3934   -1.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6644    1.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2011   -2.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1836    2.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8879    2.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -3.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1004   -3.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4071    3.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7416   -3.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5118   -3.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1115    4.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9809   -1.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166   -2.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5242   -3.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  1  0  0  0  0
 13 16  1  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
  9 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21  5  1  0  0  0  0
  5  4  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000202

> <DATABASE_NAME>
phytohub

> <SMILES>
CCC(O)\C=C\C1C(CCCCCCCC(O)=O)C=CC1=O

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

> <INCHI_KEY>
FWGSZKXOWWJSMJ-VAWYXSNFSA-N

> <FORMULA>
C18H28O4

> <MOLECULAR_WEIGHT>
308.418

> <EXACT_MASS>
308.198759382

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9939473294371713

> <JCHEM_AVERAGE_POLARIZABILITY>
36.21995734585984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-{5-[(1E)-3-hydroxypent-1-en-1-yl]-4-oxocyclopent-2-en-1-yl}octanoic acid

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
3.848735290333333

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.291608226099388

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.78458370473422

> <JCHEM_PKA_STRONGEST_BASIC>
-1.710306155769828

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
88.77129999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-{5-[(1E)-3-hydroxypent-1-en-1-yl]-4-oxocyclopent-2-en-1-yl}octanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$