Mrv1652305221921212D          

 66 65  0  0  1  0            999 V2000
   38.3979    0.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2480    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8217   17.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3979    1.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5362   17.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6835    1.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6770    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5362   16.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6835    2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3914    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2506   15.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9690    2.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1059    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2506   15.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9690    3.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8204    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9651   14.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2545    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5349    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9651   13.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2545    4.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2493    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6796   13.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5400    5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9638    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5400    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6783    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8256    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3927    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1111    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1072    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6796   12.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3966    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8217    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3940   12.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6822    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5362    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3940   11.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9677    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2506    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1085   10.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2532    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9651    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1085   10.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5387    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6796    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8230    9.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8243    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3940    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8230    8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1098    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1085    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2519    7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9664    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2519    6.4302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.5374    8.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3953    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8230    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2519    8.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3953    5.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8230    7.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5374    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6809    6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5374    6.0177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9664    6.8427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
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 32 30  1  0  0  0  0
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 56 65  1  1  0  0  0
 65 59  1  0  0  0  0
 56 66  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB023704

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@](COC(=O)CCCCCCCCCC=CCCCCCCCC)(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C59H110O6/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-32-30-28-26-23-20-17-14-11-8-5-2/h21,24-25,27,56H,4-20,22-23,26,28-55H2,1-3H3/t56-/m1/s1

> <INCHI_KEY>
XOCUQHRPEPNSJE-LXXIDKMWSA-N

> <FORMULA>
C59H110O6

> <MOLECULAR_WEIGHT>
915.5011

> <EXACT_MASS>
914.830241252

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
175

> <JCHEM_AVERAGE_POLARIZABILITY>
123.92347438031982

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-(hexadec-9-enoyloxy)-2-(icosanoyloxy)propyl icos-11-enoate

> <ALOGPS_LOGP>
10.75

> <JCHEM_LOGP>
21.756853691000003

> <ALOGPS_LOGS>
-8.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366684

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
280.3315

> <JCHEM_ROTATABLE_BOND_COUNT>
56

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.08e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-(hexadec-9-enoyloxy)-2-(icosanoyloxy)propyl icos-11-enoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023704

> <GENERIC_NAME>
TG(16:1(9Z)/20:0/20:1(11Z))[iso6]

$$$$