Mrv1652303302019512D          

 45 44  0  0  1  0            999 V2000
    6.3789   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6632   -6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6632   -5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776   -5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9526   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9526   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -0.6039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8092   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802   -1.0164    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  1  0  0  0  0
 25 27  1  4  0  0  0
 28 26  1  0  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  1  0  0  0
 44 39  1  0  0  0  0
 37 45  1  1  0  0  0
M  END
> <DATABASE_ID>
CDB000923

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H66O5/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/h11-14,17-20,23,25,37,40H,3-10,15-16,21-22,24,26-36H2,1-2H3/t37-/m0/s1

> <INCHI_KEY>
NEYUIEVYOYUWGW-QNGWXLTQSA-N

> <FORMULA>
C39H66O5

> <MOLECULAR_WEIGHT>
614.9383

> <EXACT_MASS>
614.491025222

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
77.50828711255372

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-(octadeca-9,12-dienoyloxy)propyl octadeca-6,9,12-trienoate

> <ALOGPS_LOGP>
9.29

> <JCHEM_LOGP>
11.971760158666665

> <ALOGPS_LOGS>
-7.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.57778401057255

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772737755664

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
191.68590000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-(octadeca-9,12-dienoyloxy)propyl octadeca-6,9,12-trienoate

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000923

> <GENERIC_NAME>
DG(18:3(6Z,9Z,12Z)/18:2(9Z,12Z)/0:0)

$$$$