Mrv1652305221921532D          

 45 44  0  0  1  0            999 V2000
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    2.6151   -7.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7586   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9059   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1875   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9020   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7624   -1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.7624   -2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0480   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3335   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1888   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1901   -2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3322   -3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612   -4.3974    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
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 11  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
FDB024526

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H66O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,23,25,37,40H,3-4,6,8-10,12,15,18,20-22,24,26-36H2,1-2H3/t37-/m0/s1

> <INCHI_KEY>
QFHXBFXVSWPVCA-QNGWXLTQSA-N

> <FORMULA>
C39H66O5

> <MOLECULAR_WEIGHT>
614.9383

> <EXACT_MASS>
614.491025222

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
78.00687806076645

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-(octadec-11-enoyloxy)propyl octadeca-6,9,12,15-tetraenoate

> <ALOGPS_LOGP>
9.30

> <JCHEM_LOGP>
11.971760158666665

> <ALOGPS_LOGS>
-7.57

> <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>
191.68590000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-(octadec-11-enoyloxy)propyl octadeca-6,9,12,15-tetraenoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB024526

> <GENERIC_NAME>
DG(18:4(6Z,9Z,12Z,15Z)/18:1(11Z)/0:0)

$$$$