Mrv1652303302019512D          

 45 44  0  0  1  0            999 V2000
   28.4762   -0.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4711    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4762    0.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1907    1.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1907    2.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9052    2.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9052    3.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6197    3.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6197    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9052    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9052    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1907    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4762    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7618    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0473    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3328    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6184    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9039    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.1894    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.3315    7.3658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.4749    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7605    6.5408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4  2  1  0  0  0  0
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  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
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  9  7  1  0  0  0  0
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 11  9  1  0  0  0  0
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 37 45  1  6  0  0  0
M  END
> <DATABASE_ID>
CDB000920

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H70O5/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/h11,13,17,19,23,25,37,40H,3-10,12,14-16,18,20-22,24,26-36H2,1-2H3/t37-/m0/s1

> <INCHI_KEY>
ZPHRNEDMZVPDPW-QNGWXLTQSA-N

> <FORMULA>
C39H70O5

> <MOLECULAR_WEIGHT>
618.9701

> <EXACT_MASS>
618.52232535

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
78.71656314373195

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
10.14

> <JCHEM_LOGP>
12.695603472

> <ALOGPS_LOGS>
-7.73

> <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>
189.45270000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000920

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

$$$$