Mrv2104 06072104342D          

 20 19  0  0  0  0            999 V2000
   -5.2901    0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5757    1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8612    0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1467    1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4322    0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7178    1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0033    0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0033    0.1125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7178   -0.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2888   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4255   -0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1400   -1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8545   -1.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5690   -1.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5690   -2.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8545   -3.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2834   -1.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9979   -1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6653   -1.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0411   -2.7738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 14 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001898

> <DATABASE_NAME>
phytohub

> <SMILES>
CCCCC\C=C/[C@H](O)C=CC=C[C@H](OC(C)=O)C=C

> <INCHI_IDENTIFIER>
InChI=1/C17H26O3/c1-4-6-7-8-9-12-16(19)13-10-11-14-17(5-2)20-15(3)18/h5,9-14,16-17,19H,2,4,6-8H2,1,3H3/b12-9-,13-10?,14-11?/t16-,17+/s2

> <INCHI_KEY>
OTALOBDRHDYQFQ-HPGFXVQSNA-N

> <FORMULA>
C17H26O3

> <MOLECULAR_WEIGHT>
278.392

> <EXACT_MASS>
278.188194697

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.1086765380997863e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
32.727962607222715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,8S,9Z)-8-hydroxypentadeca-1,4,6,9-tetraen-3-yl acetate

> <ALOGPS_LOGP>
4.42

> <JCHEM_LOGP>
4.033821117666667

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.012156271556083

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9186794396946156

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
86.0856

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,8S,9Z)-8-hydroxypentadeca-1,4,6,9-tetraen-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$