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
   11.5341   -9.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9000   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8197   -9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1855   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8197   -8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4711   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1052   -8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7566   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1052   -7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0421   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3907   -6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3276   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3907   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6762   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9618   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2473   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6132   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5328   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8987   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8184   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1842   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.3894   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7553   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6749   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1026   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171   -6.1283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3263   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315   -7.3658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5315   -5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
  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
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
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 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
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 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 33 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 29  1  0  0  0  0
 35 30  1  0  0  0  0
 36 31  1  0  0  0  0
 37 34  2  0  0  0  0
 38 35  2  0  0  0  0
 39 32  1  0  0  0  0
 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>
FDB024208

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C35H66O5/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/h13,15,33,36H,3-12,14,16-32H2,1-2H3/t33-/m0/s1

> <INCHI_KEY>
XITYIRJXXQNQKT-XIFFEERXSA-N

> <FORMULA>
C35H66O5

> <MOLECULAR_WEIGHT>
566.8955

> <EXACT_MASS>
566.491025222

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
73.99285162993715

> <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 octadec-11-enoate

> <ALOGPS_LOGP>
9.81

> <JCHEM_LOGP>
11.64117212533333

> <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>
168.81550000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.97e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-(tetradecanoyloxy)propan-2-yl octadec-11-enoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB024208

> <GENERIC_NAME>
DG(14:0/18:1(11Z)/0:0)

$$$$