Mrv1652305221922032D          

 45 44  0  0  1  0            999 V2000
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   17.0960   -6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8105   -6.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5249   -6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5249   -5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2394   -5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5249   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5249   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8105   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3789   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6671   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9526   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6658   -4.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237   -2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6658   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947   -3.6829    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
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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  1  0  0  0
M  END
> <DATABASE_ID>
FDB024669

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h11,13-14,16-18,20,22,37,40H,3-10,12,15,19,21,23-36H2,1-2H3/t37-/m0/s1

> <INCHI_KEY>
ZRKUYQAICYSCRR-QNGWXLTQSA-N

> <FORMULA>
C39H68O5

> <MOLECULAR_WEIGHT>
616.9542

> <EXACT_MASS>
616.506675286

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
77.62064517177842

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(hexadec-9-enoyloxy)-3-hydroxypropyl icosa-8,11,14-trienoate

> <ALOGPS_LOGP>
9.76

> <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>
14.577784010572557

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983477273775563

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
190.56930000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.76e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(hexadec-9-enoyloxy)-3-hydroxypropyl icosa-8,11,14-trienoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB024669

> <GENERIC_NAME>
DG(20:3(8Z,11Z,14Z)/16:1(9Z)/0:0)

$$$$