Mrv1652305221922202D          

 55 54  0  0  1  0            999 V2000
    3.8960    9.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5716    1.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9796    8.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9026    0.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7322    8.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1500    1.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159    7.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4810    0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5685    7.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7284    1.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6521    6.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0595    0.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4047    6.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3068    0.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0737    6.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6379    0.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8263    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8853    0.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9099    5.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8016    1.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0490    2.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3315    5.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0841    5.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3801    1.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7531    5.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6275    1.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5057    5.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9585    1.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1746    5.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2059    1.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9272    5.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1223    2.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5962    5.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3697    2.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3488    5.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2860    3.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0178    6.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9550    4.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7704    5.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8714    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4394    6.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5404    5.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1920    5.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1989    7.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0352    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2826    6.4980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4567    6.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8610    6.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4463    7.6567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1257    6.7876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7774    7.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7041    6.6428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6136    6.0152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9515    6.9808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4  2  1  0  0  0  0
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 11  9  1  0  0  0  0
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 51 48  2  0  0  0  0
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 47 54  1  6  0  0  0
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 47 55  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB024925

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C49H84O5/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-49(52)54-47(45-50)46-53-48(51)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,25,27,31,33,37,39,47,50H,3-11,13,15-16,21-24,26,28-30,32,34-36,38,40-46H2,1-2H3/t47-/m0/s1

> <INCHI_KEY>
FMDLZWZDFBHHDO-MFERNQICSA-N

> <FORMULA>
C49H84O5

> <MOLECULAR_WEIGHT>
753.1883

> <EXACT_MASS>
752.631875798

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
96.88253938446303

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-(docosa-4,7,10,13,16-pentaenoyloxy)-3-hydroxypropan-2-yl tetracos-15-enoate

> <ALOGPS_LOGP>
10.58

> <JCHEM_LOGP>
16.055525151999998

> <ALOGPS_LOGS>
-7.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.5777840089503

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772744851383

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
238.81250000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.75e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-(docosa-4,7,10,13,16-pentaenoyloxy)-3-hydroxypropan-2-yl tetracos-15-enoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB024925

> <GENERIC_NAME>
DG(22:5(4Z,7Z,10Z,13Z,16Z)/24:1(15Z)/0:0)

$$$$