Mrv1572004261608412D          

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M  END
> <DATABASE_ID>
CHEM037038

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCC(=O)OC[C@]([H])(CO)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C49H88O5/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-49(52)54-47(45-50)46-53-48(51)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,25,27,31,33,47,50H,3-11,13,15-17,19,21-24,26,28-30,32,34-46H2,1-2H3/b14-12+,20-18+,27-25+,33-31+/t47-/m0/s1

> <INCHI_KEY>
JTRQUZDNVIYNEW-BTHIVHAASA-N

> <FORMULA>
C49H88O5

> <MOLECULAR_WEIGHT>
757.238

> <EXACT_MASS>
756.663175934

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
99.4409087460572

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyloxy]-3-hydroxypropan-2-yl tetracosanoate

> <ALOGPS_LOGP>
10.86

> <JCHEM_LOGP>
16.779368465333334

> <ALOGPS_LOGS>
-7.95

> <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>
236.57930000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.57e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyloxy]-3-hydroxypropan-2-yl tetracosanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
DG(22:4(7Z,10Z,13Z,16Z)/24:0/0:0)

$$$$