Mrv1652305221921522D          

 47 46  0  0  1  0            999 V2000
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   -6.0095   -2.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2169   -3.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6082   -4.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6224   -2.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8297   -2.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8248   -3.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2445   -3.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8340   -2.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4518   -3.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2395   -3.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2537   -4.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8524   -3.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0506   -4.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4561   -4.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2445   -6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6542   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2537   -7.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6727   -6.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2948   -5.9446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7095   -5.4870    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
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  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
  8 10  1  4  0  0  0
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M  END
> <DATABASE_ID>
FDB024507

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H68O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-22,24,39,42H,3-5,7,9-10,15-16,20,23,25-38H2,1-2H3/t39-/m0/s1

> <INCHI_KEY>
YDVDXUYJFQLPEG-KDXMTYKHSA-N

> <FORMULA>
C41H68O5

> <MOLECULAR_WEIGHT>
640.9756

> <EXACT_MASS>
640.506675286

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
79.14091024373693

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-(octadeca-9,12,15-trienoyloxy)propan-2-yl icosa-8,11,14-trienoate

> <ALOGPS_LOGP>
9.19

> <JCHEM_LOGP>
12.498975832

> <ALOGPS_LOGS>
-7.63

> <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>
202.00450000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-(octadeca-9,12,15-trienoyloxy)propan-2-yl icosa-8,11,14-trienoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB024507

> <GENERIC_NAME>
DG(18:3(9Z,12Z,15Z)/20:3(8Z,11Z,14Z)/0:0)

$$$$