Mrv1572004261620032D          

 29 28  0  0  0  0            999 V2000
    6.8209    8.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6650    7.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8855    7.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7296    6.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    6.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941    5.8284    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
    5.4177    5.2883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3909    6.0984    0.0000 H   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  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  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
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 21  2  0  0  0  0
 25 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26  6  1  0  0  0  0
 27  7  1  0  0  0  0
 28  9  1  0  0  0  0
 29 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM040305

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3/b7-6+,10-9+

> <INCHI_KEY>
IEPGNWMPIFDNSD-AVQMFFATSA-N

> <FORMULA>
C21H38O4

> <MOLECULAR_WEIGHT>
354.531

> <EXACT_MASS>
354.277009704

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
43.179992935598975

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dihydroxypropan-2-yl (9E,12E)-octadeca-9,12-dienoate

> <ALOGPS_LOGP>
5.55

> <JCHEM_LOGP>
5.247333896333334

> <ALOGPS_LOGS>
-5.17

> <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>
105.54269999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dihydroxypropan-2-yl (9E,12E)-octadeca-9,12-dienoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
MG(0:0/18:2(9Z,12Z)/0:0)

> <CAS>
3443-82-1

$$$$