Mrv1652303302019482D          

 43 42  0  0  1  0            999 V2000
   11.7256   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8520   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7256   -5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1375   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0111   -5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4230   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0111   -4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7086   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2966   -3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9941   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822   -4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2796   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8677   -3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5651   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1532   -4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8507   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1532   -5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4387   -5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1362   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4387   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4217   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7243   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7073   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0098   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2953   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2783   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5809   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8664   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8494   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085   -7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085   -6.8427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1349   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230   -8.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1349   -5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374   -7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204   -6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230   -6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940   -7.2552    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  2  0  0  0  0
  8  6  1  0  0  0  0
  7  9  1  4  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  1  0  0  0  0
 13 15  1  4  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  2  0  0  0  0
 19 16  1  0  0  0  0
 18 20  1  4  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  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
 35 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 31  1  0  0  0  0
 37 32  1  0  0  0  0
 38 33  1  0  0  0  0
 39 36  2  0  0  0  0
 40 37  2  0  0  0  0
 41 34  1  0  0  0  0
 41 36  1  0  0  0  0
 35 42  1  6  0  0  0
 42 37  1  0  0  0  0
 35 43  1  6  0  0  0
M  END
> <DATABASE_ID>
CDB000871

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C37H66O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,35,38H,3-4,6,8-10,12,14-16,19-34H2,1-2H3/t35-/m0/s1

> <INCHI_KEY>
UHPKYXAUVQOHQL-DHUJRADRSA-N

> <FORMULA>
C37H66O5

> <MOLECULAR_WEIGHT>
590.9169

> <EXACT_MASS>
590.491025222

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
75.49840763715062

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl octadeca-9,12,15-trienoate

> <ALOGPS_LOGP>
9.79

> <JCHEM_LOGP>
11.806466142000001

> <ALOGPS_LOGS>
-7.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010572557

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983477273775563

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
180.25070000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.42e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl octadeca-9,12,15-trienoate

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000871

> <GENERIC_NAME>
DG(16:0/18:3(9Z,12Z,15Z)/0:0)

$$$$