Mrv1652303302019512D          

 45 44  0  0  1  0            999 V2000
  -12.6987   -5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0223   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9842   -4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3078   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2697   -5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5934   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5552   -4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8789   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8408   -5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1644   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1263   -4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4499   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4118   -5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7355   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6974   -4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0210   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6974   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3065   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9829   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3065   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9829   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5921   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2684   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8776   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5539   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1631   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7342   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618   -2.8579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9816   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -3.2704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  2  0  0  0  0
 13 15  1  4  0  0  0
 14 16  1  4  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  2  0  0  0  0
 19 21  1  4  0  0  0
 20 22  1  4  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  2  0  0  0  0
 26 24  2  0  0  0  0
 25 27  1  4  0  0  0
 26 28  1  4  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 37 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 33  1  0  0  0  0
 39 34  1  0  0  0  0
 40 35  1  0  0  0  0
 41 38  2  0  0  0  0
 42 39  2  0  0  0  0
 43 36  1  0  0  0  0
 43 38  1  0  0  0  0
 37 44  1  6  0  0  0
 44 39  1  0  0  0  0
 37 45  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB024471

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@](CO)(COC(=O)CCCCC=CCC=CCC=CCCCCC)OC(=O)CCCCC=CCC=CCC=CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,37,40H,3-10,15-16,21-22,27-36H2,1-2H3/t37-/m0/s1

> <INCHI_KEY>
JVRVKOOOXHGJKI-QNGWXLTQSA-N

> <FORMULA>
C39H64O5

> <MOLECULAR_WEIGHT>
612.9225

> <EXACT_MASS>
612.475375158

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
75.49305061462982

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-(octadeca-6,9,12-trienoyloxy)propan-2-yl octadeca-6,9,12-trienoate

> <ALOGPS_LOGP>
8.66

> <JCHEM_LOGP>
11.609838501999999

> <ALOGPS_LOGS>
-7.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010567544

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983477273777755

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
192.80250000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-(octadeca-6,9,12-trienoyloxy)propan-2-yl octadeca-6,9,12-trienoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB024471

> <GENERIC_NAME>
DG(18:3(6Z,9Z,12Z)/18:3(6Z,9Z,12Z)/0:0)

$$$$