16-D1-phytoprostane
  Mrv2104 06072104202D          

 23 23  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
    4.9998   -0.5566    0.0000 O   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  1  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
  9 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000199

> <DATABASE_NAME>
phytohub

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

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

> <INCHI_KEY>
MUKVIZSNYWHGCM-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>
-0.9947579332759682

> <JCHEM_AVERAGE_POLARIZABILITY>
37.88334112249582

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
2.698054463666666

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.695892467565937

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.721786859569521

> <JCHEM_PKA_STRONGEST_BASIC>
-1.710500280875582

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
89.11649999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.64e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$