Mrv1652305221921422D          

 49 48  0  0  1  0            999 V2000
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    9.0591   -4.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9157   -5.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9157   -5.9072    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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  7  9  1  4  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
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 41 49  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB024372

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H74O5/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/h5,7,11,13,17,19,21-22,26,28,41,44H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-40H2,1-2H3/t41-/m0/s1

> <INCHI_KEY>
JDCKQBKHWBEMSZ-RWYGWLOXSA-N

> <FORMULA>
C43H74O5

> <MOLECULAR_WEIGHT>
671.0447

> <EXACT_MASS>
670.553625478

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
85.18009498041125

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-(octadecanoyloxy)propan-2-yl docosa-7,10,13,16,19-pentaenoate

> <ALOGPS_LOGP>
10.14

> <JCHEM_LOGP>
13.750034818666665

> <ALOGPS_LOGS>
-7.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010572554

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772737755655

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
210.08990000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-(octadecanoyloxy)propan-2-yl docosa-7,10,13,16,19-pentaenoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB024372

> <GENERIC_NAME>
DG(18:0/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)

$$$$