Mrv1572004261607322D          

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M  END
> <DATABASE_ID>
CHEM036611

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H76O5/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/h11-14,17-19,23,41,44H,3-10,15-16,20-22,24-40H2,1-2H3/b13-11+,14-12+,19-17+,23-18+/t41-/m0/s1

> <INCHI_KEY>
XQABSIGFGYYERB-DZZLCPTQSA-N

> <FORMULA>
C43H76O5

> <MOLECULAR_WEIGHT>
673.076

> <EXACT_MASS>
672.569275547

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
85.55627353591117

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propan-2-yl (13E,16E)-docosa-13,16-dienoate

> <ALOGPS_LOGP>
10.33

> <JCHEM_LOGP>
14.111956475333333

> <ALOGPS_LOGS>
-7.76

> <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>
208.97330000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propan-2-yl (13E,16E)-docosa-13,16-dienoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
DG(18:2(9Z,12Z)/22:2(13Z,16Z)/0:0)

$$$$