Mrv1572004261608222D          

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M  END
> <DATABASE_ID>
CHEM036941

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC(=O)O[C@@]([H])(CO)COC(=O)CCCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C43H76O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,23,28,30,41,44H,3-5,7,9-11,13,15-17,19-22,24-27,29,31-40H2,1-2H3/b8-6+,14-12+,23-18+,30-28+/t41-/m0/s1

> <INCHI_KEY>
SXRFCJXNEUITMA-RFFNJKCSSA-N

> <FORMULA>
C43H76O5

> <MOLECULAR_WEIGHT>
673.076

> <EXACT_MASS>
672.569275547

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
87.69280563692999

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyloxy]propyl docosanoate

> <ALOGPS_LOGP>
10.44

> <JCHEM_LOGP>
14.111956475333333

> <ALOGPS_LOGS>
-7.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010567555

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772737777513

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
208.97330000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyloxy]propyl docosanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
DG(22:0/18:4(6Z,9Z,12Z,15Z)/0:0)

$$$$