Mrv1652305221921502D          

 49 48  0  0  1  0            999 V2000
    1.7092    1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2881    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    2.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5736    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382    1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8591    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526    2.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1447    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4302    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816    2.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7157    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0012    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    2.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2868    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5723    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5723    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8578    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1434    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4289    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9999    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2855    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.8565    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    5.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    5.1118    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  2  0  0  0  0
 14 12  2  0  0  0  0
 13 15  1  4  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  2  0  0  0  0
 19 20  1  4  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 18  2  0  0  0  0
 24 22  1  0  0  0  0
 23 25  1  4  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  2  0  0  0  0
 30 28  1  0  0  0  0
 29 31  1  4  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
 38 36  1  0  0  0  0
 41 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 37  1  0  0  0  0
 43 38  1  0  0  0  0
 44 39  1  0  0  0  0
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 46 43  2  0  0  0  0
 47 40  1  0  0  0  0
 47 42  1  0  0  0  0
 41 48  1  6  0  0  0
 48 43  1  0  0  0  0
 41 49  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB024484

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H74O5/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/h11-14,17-19,23,27,29,41,44H,3-10,15-16,20-22,24-26,28,30-40H2,1-2H3/t41-/m0/s1

> <INCHI_KEY>
RTZSIOQKPJZTKI-RWYGWLOXSA-N

> <FORMULA>
C43H74O5

> <MOLECULAR_WEIGHT>
671.0447

> <EXACT_MASS>
670.553625478

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
85.11626341084349

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-(octadeca-6,9,12-trienoyloxy)propan-2-yl docosa-13,16-dienoate

> <ALOGPS_LOGP>
10.09

> <JCHEM_LOGP>
13.750034818666665

> <ALOGPS_LOGS>
-7.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.57778401057255

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772737755664

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
210.08990000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-(octadeca-6,9,12-trienoyloxy)propan-2-yl docosa-13,16-dienoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB024484

> <GENERIC_NAME>
DG(18:3(6Z,9Z,12Z)/22:2(13Z,16Z)/0:0)

$$$$