Mrv1652303302019512D          

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   18.3335   -7.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7586   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7624   -7.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9020   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3309   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1888   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3322   -3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  0  0  0  0
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 11  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
CDB000921

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H68O5/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/h11,13-14,16-17,19,23,25,37,40H,3-10,12,15,18,20-22,24,26-36H2,1-2H3/t37-/m0/s1

> <INCHI_KEY>
KRGCJDIPBJLYNU-QNGWXLTQSA-N

> <FORMULA>
C39H68O5

> <MOLECULAR_WEIGHT>
616.9542

> <EXACT_MASS>
616.506675286

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
79.08329372582759

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-(octadec-11-enoyloxy)propyl octadeca-6,9,12-trienoate

> <ALOGPS_LOGP>
9.78

> <JCHEM_LOGP>
12.333681815333332

> <ALOGPS_LOGS>
-7.54

> <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>
190.56930000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.79e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-(octadec-11-enoyloxy)propyl octadeca-6,9,12-trienoate

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000921

> <GENERIC_NAME>
DG(18:3(6Z,9Z,12Z)/18:1(11Z)/0:0)

$$$$