Mrv1652305221921522D          

 49 48  0  0  1  0            999 V2000
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    5.9112  -10.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2615   -9.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9200   -4.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8016   -8.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5315   -8.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1901   -6.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0716   -7.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  0  0  0  0
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 11  9  1  0  0  0  0
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 41 49  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB024515

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H68O5/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/h6,8,11-14,17-19,21-23,26,28,32,34,41,44H,3-5,7,9-10,15-16,20,24-25,27,29-31,33,35-40H2,1-2H3/t41-/m0/s1

> <INCHI_KEY>
QHXDXQRTFFOENB-RWYGWLOXSA-N

> <FORMULA>
C43H68O5

> <MOLECULAR_WEIGHT>
664.997

> <EXACT_MASS>
664.506675286

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
81.87095285274319

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-(octadeca-9,12,15-trienoyloxy)propan-2-yl docosa-4,7,10,13,16-pentaenoate

> <ALOGPS_LOGP>
8.66

> <JCHEM_LOGP>
12.664269848666665

> <ALOGPS_LOGS>
-7.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577783786931047

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834773715963587

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
213.43970000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.83e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-(octadeca-9,12,15-trienoyloxy)propan-2-yl docosa-4,7,10,13,16-pentaenoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB024515

> <GENERIC_NAME>
DG(18:3(9Z,12Z,15Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

$$$$