Mrv1572004261607562D          

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M  END
> <DATABASE_ID>
CHEM036776

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCCCC)=C(\[H])CCCCCCCCCC(=O)O[C@@]([H])(CO)COC(=O)CCCCCCCCC\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C43H78O5/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/h11,13,17-20,41,44H,3-10,12,14-16,21-40H2,1-2H3/b13-11+,19-17+,20-18+/t41-/m0/s1

> <INCHI_KEY>
ICBUTYBPAKWDKJ-RGKVGHKWSA-N

> <FORMULA>
C43H78O5

> <MOLECULAR_WEIGHT>
675.092

> <EXACT_MASS>
674.584925612

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
87.65412881681398

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-[(11E)-icos-11-enoyloxy]propyl (11E,14E)-icosa-11,14-dienoate

> <ALOGPS_LOGP>
10.51

> <JCHEM_LOGP>
14.473878131999996

> <ALOGPS_LOGS>
-7.83

> <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>
207.85670000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-[(11E)-icos-11-enoyloxy]propyl (11E,14E)-icosa-11,14-dienoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
DG(20:2(11Z,14Z)/20:1(11Z)/0:0)

$$$$