16-B1-phytoprostane
  Mrv2104 06072104202D          

 22 22  0  0  1  0            999 V2000
    4.9437   -0.5896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2288   -4.3426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6302    4.9618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2962    4.4497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2169   -1.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304   -2.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7359   -0.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4404    0.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9595    0.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3930   -1.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6639    1.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2006   -2.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1831    2.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8874    2.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3296   -3.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0998   -3.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4066    3.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7410   -3.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5112   -3.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1110    4.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9806   -1.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6162   -2.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 16  1  0  0  0  0
  3 20  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 14 17  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
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22  6  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000204

> <DATABASE_NAME>
phytohub

> <SMILES>
CCC(O)\C=C\C1=C(CCCCCCCC(O)=O)C(=O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C18H28O4/c1-2-15(19)12-10-14-11-13-17(20)16(14)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>
WJSAFQZKYVRPGM-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>
-0.993473502729021

> <JCHEM_AVERAGE_POLARIZABILITY>
36.41877012338967

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
3.657641676666667

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.52287919119239

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.817523872625719

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6949143183842719

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
88.28729999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.71e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$