Mrv1652303302019502D          

 49 48  0  0  1  0            999 V2000
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   41.0644   -3.4322    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
   41.0644   -4.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   40.3499   -4.6697    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
   40.3499   -5.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   39.6354   -5.9072    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
   39.6354   -6.7322    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
   38.9210   -7.1447    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
   38.2065   -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
   37.4920   -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
   19.6302   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   24.6315   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   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
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M  END
> <DATABASE_ID>
FDB024396

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H82O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h14,16,41,44H,3-13,15,17-40H2,1-2H3/t41-/m0/s1

> <INCHI_KEY>
VPCSXODTTHAJTB-RWYGWLOXSA-N

> <FORMULA>
C43H82O5

> <MOLECULAR_WEIGHT>
679.1082

> <EXACT_MASS>
678.616225734

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
90.65721916172512

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-(octadec-11-enoyloxy)propan-2-yl docosanoate

> <ALOGPS_LOGP>
10.66

> <JCHEM_LOGP>
15.19772144533333

> <ALOGPS_LOGS>
-7.66

> <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>
205.62350000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-(octadec-11-enoyloxy)propan-2-yl docosanoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB024396

> <GENERIC_NAME>
DG(18:1(11Z)/22:0/0:0)

$$$$