Mrv1572004261620032D          

 25 24  0  0  0  0            999 V2000
    3.0791    8.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9232    7.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5468    6.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3909    6.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    5.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8586    4.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4823    4.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3264    3.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7296    3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3532    2.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1327    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7564    2.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5359    2.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1596    2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9660    1.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4982    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3423    2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391    2.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7455    1.7777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2778    3.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0950    3.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5628    1.7777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2618    4.4782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5468    3.1279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 19  2  0  0  0  0
 23 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24  7  1  0  0  0  0
 25  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM040302

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCC)=C(\[H])CCCCCCCC(=O)OC(CO)CO

> <INCHI_IDENTIFIER>
InChI=1S/C19H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-18(16-20)17-21/h7-8,18,20-21H,2-6,9-17H2,1H3/b8-7+

> <INCHI_KEY>
CXUXMSACCLYMBI-BQYQJAHWSA-N

> <FORMULA>
C19H36O4

> <MOLECULAR_WEIGHT>
328.493

> <EXACT_MASS>
328.261359639

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
41.3329481311417

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dihydroxypropan-2-yl (9E)-hexadec-9-enoate

> <ALOGPS_LOGP>
5.22

> <JCHEM_LOGP>
4.720118223

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.979619369539545

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.278372843553583

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9827691981262365

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
95.22409999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dihydroxypropan-2-yl (9E)-hexadec-9-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
MG(0:0/16:1(9Z)/0:0)

$$$$