Mrv1652305221922032D          

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M  END
> <DATABASE_ID>
FDB024681

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,41,44H,3-10,15-16,21-22,27-40H2,1-2H3/t41-/m0/s1

> <INCHI_KEY>
KQIYTEYFXBGLOT-RWYGWLOXSA-N

> <FORMULA>
C43H72O5

> <MOLECULAR_WEIGHT>
669.0288

> <EXACT_MASS>
668.537975414

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
82.33308975843693

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-(icosa-8,11,14-trienoyloxy)propan-2-yl icosa-8,11,14-trienoate

> <ALOGPS_LOGP>
9.64

> <JCHEM_LOGP>
13.388113161999998

> <ALOGPS_LOGS>
-7.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010572557

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983477273775563

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
211.20650000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-(icosa-8,11,14-trienoyloxy)propan-2-yl icosa-8,11,14-trienoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB024681

> <GENERIC_NAME>
DG(20:3(8Z,11Z,14Z)/20:3(8Z,11Z,14Z)/0:0)

$$$$