Mrv1652305221921532D          

 51 50  0  0  1  0            999 V2000
   13.7230   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4440   -4.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1585   -3.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1520   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8729   -4.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8664   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8729   -4.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5809   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5874   -5.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2954   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5874   -6.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0099   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8729   -6.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7243   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8729   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4388   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1585   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1533   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8677   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5822   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2967   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0112   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7256   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4440   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4401   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7295   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1546   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0150   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8690   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3006   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5835   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5861   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2980   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8716   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0124   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1572   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7269   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4427   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4414   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5848   -8.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2993   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5848   -7.8592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   33.7282   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1559   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8703   -9.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.7282   -6.6217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1559   -8.6842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.0137   -7.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8703   -7.4467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.2993   -8.2717    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
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
  8 10  1  4  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  2  0  0  0  0
 15 13  1  0  0  0  0
 14 16  1  4  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 18  2  0  0  0  0
 26 24  1  0  0  0  0
 25 27  1  4  0  0  0
 28 26  1  0  0  0  0
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 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
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 39 37  1  0  0  0  0
 40 38  1  0  0  0  0
 43 41  1  0  0  0  0
 43 42  1  0  0  0  0
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 46 41  1  0  0  0  0
 47 44  2  0  0  0  0
 48 45  2  0  0  0  0
 49 42  1  0  0  0  0
 49 44  1  0  0  0  0
 43 50  1  1  0  0  0
 50 45  1  0  0  0  0
 43 51  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB024518

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H82O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,25,43,46H,3-5,7,9-11,13,15-17,19-24,26-42H2,1-2H3/t43-/m0/s1

> <INCHI_KEY>
BGWJMSIHZCMOFC-QLKFWGTOSA-N

> <FORMULA>
C45H82O5

> <MOLECULAR_WEIGHT>
703.1296

> <EXACT_MASS>
702.616225734

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
92.55991791713382

> <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 tetracosanoate

> <ALOGPS_LOGP>
10.73

> <JCHEM_LOGP>
15.363015462

> <ALOGPS_LOGS>
-7.85

> <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>
217.05870000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.00e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB024518

> <GENERIC_NAME>
DG(18:3(9Z,12Z,15Z)/24:0/0:0)

$$$$