Mrv1572004261620082D          

 32 31  0  0  1  0            999 V2000
    1.6796    1.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651    1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6822   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8243   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3967   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796    0.3316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638    0.7441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796   -0.4934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507   -2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -0.9059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -2.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -2.5559    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  2  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
 20 23  1  6  0  0  0
 24 21  2  0  0  0  0
 25 19  1  0  0  0  0
 25 21  1  0  0  0  0
 26  3  1  0  0  0  0
 27  4  1  0  0  0  0
 28  6  1  0  0  0  0
 29  7  1  0  0  0  0
 30  9  1  0  0  0  0
 31 10  1  0  0  0  0
 20 32  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM040336

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3/b4-3+,7-6+,10-9+/t20-/m0/s1

> <INCHI_KEY>
GGJRAQULURVTAJ-ZPCTVNKMSA-N

> <FORMULA>
C21H36O4

> <MOLECULAR_WEIGHT>
352.515

> <EXACT_MASS>
352.261359639

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
42.52990563359814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2,3-dihydroxypropyl (9E,12E,15E)-octadeca-9,12,15-trienoate

> <ALOGPS_LOGP>
5.16

> <JCHEM_LOGP>
4.885412239666667

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.561713304317518

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.619245765321082

> <JCHEM_PKA_STRONGEST_BASIC>
-2.968684336972288

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
106.65929999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropyl (9E,12E,15E)-octadeca-9,12,15-trienoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
MG(18:3(9Z,12Z,15Z)/0:0/0:0)

$$$$