Mrv1572004261608302D          

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M  END
> <DATABASE_ID>
CHEM036959

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H80O5/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/h14,16-17,19,41,44H,3-13,15,18,20-40H2,1-2H3/b16-14+,19-17+/t41-/m0/s1

> <INCHI_KEY>
BIQMQDSHKNNYOX-BSDJVFSNSA-N

> <FORMULA>
C43H80O5

> <MOLECULAR_WEIGHT>
677.108

> <EXACT_MASS>
676.600575676

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
90.07791321723471

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-[(11E)-octadec-11-enoyloxy]propyl (13E)-docos-13-enoate

> <ALOGPS_LOGP>
10.62

> <JCHEM_LOGP>
14.835799788666666

> <ALOGPS_LOGS>
-7.82

> <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>
206.74010000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-[(11E)-octadec-11-enoyloxy]propyl (13E)-docos-13-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
DG(22:1(13Z)/18:1(11Z)/0:0)

$$$$