Mrv0541 02251206502D          

 68 67  0  0  1  0            999 V2000
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    1.9007    6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3322   15.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6177   16.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1888   21.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888   22.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743   22.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4743    8.5224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7599    7.2849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    7.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
FDB027645

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C61H102O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-36-39-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2/h16-21,25-28,30-33,36,39,58H,4-15,22-24,29,34-35,37-38,40-57H2,1-3H3/t58-/m1/s1

> <INCHI_KEY>
OMRHWXAGNAWDDT-QPUWJJAWSA-N

> <FORMULA>
C61H102O6

> <MOLECULAR_WEIGHT>
931.459

> <EXACT_MASS>
930.767640996

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
119.61678071263766

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2,3-bis(octadeca-9,12-dienoyloxy)propyl docosa-7,10,13,16-tetraenoate

> <ALOGPS_LOGP>
10.58

> <JCHEM_LOGP>
20.474461081

> <ALOGPS_LOGS>
-8.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867990076264

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
296.2330999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
52

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.92e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-bis(octadeca-9,12-dienoyloxy)propyl docosa-7,10,13,16-tetraenoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB027645

> <GENERIC_NAME>
TG(18:2(9Z,12Z)/18:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z))[iso3]

$$$$