Mrv1652303302019522D          

 45 44  0  0  1  0            999 V2000
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   16.2038   -4.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5597    0.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7886   -0.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1742   -3.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9030   -3.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8521   -3.4524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CDB000925

> <DATABASE_NAME>
CDB

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

> <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/h6,8,11-14,17-20,23,25,37,40H,3-5,7,9-10,15-16,21-22,24,26-36H2,1-2H3/t37-/m0/s1

> <INCHI_KEY>
OGEVDGPPHTZMPM-QNGWXLTQSA-N

> <FORMULA>
C39H64O5

> <MOLECULAR_WEIGHT>
612.9225

> <EXACT_MASS>
612.475375158

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
75.93660853472895

> <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-9,12,15-trienoate

> <ALOGPS_LOGP>
8.63

> <JCHEM_LOGP>
11.609838501999999

> <ALOGPS_LOGS>
-7.51

> <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>
192.80250000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.88e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-(octadeca-6,9,12-trienoyloxy)propan-2-yl octadeca-9,12,15-trienoate

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000925

> <GENERIC_NAME>
DG(18:3(6Z,9Z,12Z)/18:3(9Z,12Z,15Z)/0:0)

$$$$