Mrv1652305221921322D          

 41 40  0  0  1  0            999 V2000
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  -10.6145   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4711   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9618   -9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6762   -7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9618   -6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2473   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8987   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1039   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4698   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8171   -6.1283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.1026   -6.5408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
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  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
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 29 27  1  0  0  0  0
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 36 31  1  0  0  0  0
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 39 34  1  0  0  0  0
 33 40  1  6  0  0  0
 40 35  1  0  0  0  0
 33 41  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB024212

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C35H62O5/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(38)40-33(31-36)32-39-34(37)29-27-25-23-21-19-14-12-10-8-6-4-2/h5,7,11,13,16-17,33,36H,3-4,6,8-10,12,14-15,18-32H2,1-2H3/t33-/m0/s1

> <INCHI_KEY>
UBVNVODYHAMTDT-XIFFEERXSA-N

> <FORMULA>
C35H62O5

> <MOLECULAR_WEIGHT>
562.8638

> <EXACT_MASS>
562.459725094

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
70.78717216916287

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-(tetradecanoyloxy)propan-2-yl octadeca-9,12,15-trienoate

> <ALOGPS_LOGP>
9.34

> <JCHEM_LOGP>
10.917328812

> <ALOGPS_LOGS>
-7.46

> <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>
171.04870000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.93e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB024212

> <GENERIC_NAME>
DG(14:0/18:3(9Z,12Z,15Z)/0:0)

$$$$