Mrv1652305221921392D          

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   -8.5873    2.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6381    2.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6819    3.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190    2.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0195    4.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815    2.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2624    3.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6868    3.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3493    3.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1063    3.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8429    3.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1805    4.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5258    3.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4234    4.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1883    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7610    4.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0039    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9220    4.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    4.7786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2595    5.4342    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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  7  5  1  0  0  0  0
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  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
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 35 43  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB024327

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C37H64O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13-14,16-18,22,24,35,38H,3-10,12,15,19-21,23,25-34H2,1-2H3/t35-/m0/s1

> <INCHI_KEY>
ALRUJMSZDYDUJX-DHUJRADRSA-N

> <FORMULA>
C37H64O5

> <MOLECULAR_WEIGHT>
588.9011

> <EXACT_MASS>
588.475375158

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
74.41668972462516

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-(hexadec-9-enoyloxy)-3-hydroxypropan-2-yl octadeca-6,9,12-trienoate

> <ALOGPS_LOGP>
9.39

> <JCHEM_LOGP>
11.444544485333331

> <ALOGPS_LOGS>
-7.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010567555

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772737777513

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
181.36730000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.91e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-(hexadec-9-enoyloxy)-3-hydroxypropan-2-yl octadeca-6,9,12-trienoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB024327

> <GENERIC_NAME>
DG(16:1(9Z)/18:3(6Z,9Z,12Z)/0:0)

$$$$