Mrv1652305221921542D          

 49 48  0  0  1  0            999 V2000
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    2.0443    3.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2835   -0.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8142    3.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
FDB024543

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@](CO)(COC(=O)CCCCC=CCC=CCC=CCC=CCC)OC(=O)CCCCCC=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/h6,8,11-14,17-19,21-23,26-29,41,44H,3-5,7,9-10,15-16,20,24-25,30-40H2,1-2H3/t41-/m0/s1

> <INCHI_KEY>
ZSNDBPNFIXXECQ-RWYGWLOXSA-N

> <FORMULA>
C43H68O5

> <MOLECULAR_WEIGHT>
664.997

> <EXACT_MASS>
664.506675286

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
81.93020923766775

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-(octadeca-6,9,12,15-tetraenoyloxy)propan-2-yl docosa-7,10,13,16-tetraenoate

> <ALOGPS_LOGP>
8.63

> <JCHEM_LOGP>
12.664269848666665

> <ALOGPS_LOGS>
-7.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010572543

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983477273775568

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
213.43970000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.88e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-(octadeca-6,9,12,15-tetraenoyloxy)propan-2-yl docosa-7,10,13,16-tetraenoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB024543

> <GENERIC_NAME>
DG(18:4(6Z,9Z,12Z,15Z)/22:4(7Z,10Z,13Z,16Z)/0:0)

$$$$