16-H1-phytoprostane
  Mrv2104 06072104202D          

 23 24  0  0  1  0            999 V2000
    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
    8.2289   -4.3425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7652   -2.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6646   -1.8288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20  4  1  0  0  0  0
  4  3  1  0  0  0  0
  4 10  1  0  0  0  0
 14 21  1  0  0  0  0
 20 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 22  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000198

> <DATABASE_NAME>
phytohub

> <SMILES>
CCC(O)\C=C\C1C2CC(OO2)C1CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O5/c1-2-13(19)10-11-15-14(16-12-17(15)23-22-16)8-6-4-3-5-7-9-18(20)21/h10-11,13-17,19H,2-9,12H2,1H3,(H,20,21)/b11-10+

> <INCHI_KEY>
TZQUATAURWLGJI-ZHACJKMWSA-N

> <FORMULA>
C18H30O5

> <MOLECULAR_WEIGHT>
326.433

> <EXACT_MASS>
326.209324066

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9947579127009158

> <JCHEM_AVERAGE_POLARIZABILITY>
37.246453966524925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-{6-[(1E)-3-hydroxypent-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl}octanoic acid

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
3.429711912666666

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.416349808476145

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.721786848546526

> <JCHEM_PKA_STRONGEST_BASIC>
-1.741533217492416

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
87.72329999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-{6-[(1E)-3-hydroxypent-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl}octanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$