Mrv1652305221922002D          

 51 50  0  0  1  0            999 V2000
   12.4855   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7788   -2.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7788   -3.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9145   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0644   -3.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6289   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0644   -4.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3434   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3499   -4.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0579   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3499   -5.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7724   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6354   -5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4868   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6354   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2013   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9210   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9158   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2065   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6302   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3447   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4920   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0592   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7775   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7737   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0631   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4881   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3486   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2026   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6341   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9171   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9197   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6315   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2052   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3460   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4907   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0605   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7762   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7749   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9184   -7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6328   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9184   -7.1447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.0618   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4894   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2039   -8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.0618   -5.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4894   -7.9697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3473   -7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2039   -6.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6328   -7.5572    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  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
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 14 16  1  4  0  0  0
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 22 21  1  0  0  0  0
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 47 44  2  0  0  0  0
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 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>
FDB024627

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H84O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,43,46H,3-11,13,15-17,19,21-42H2,1-2H3/t43-/m0/s1

> <INCHI_KEY>
KVPLVJYCAJVIFI-QLKFWGTOSA-N

> <FORMULA>
C45H84O5

> <MOLECULAR_WEIGHT>
705.1455

> <EXACT_MASS>
704.631875798

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
93.20150562356419

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-(icosa-11,14-dienoyloxy)propan-2-yl docosanoate

> <ALOGPS_LOGP>
10.76

> <JCHEM_LOGP>
15.724937118666665

> <ALOGPS_LOGS>
-7.87

> <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>
215.94210000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.47e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-(icosa-11,14-dienoyloxy)propan-2-yl docosanoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB024627

> <GENERIC_NAME>
DG(20:2(11Z,14Z)/22:0/0:0)

$$$$