Mrv1572004261609002D          

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M  END
> <DATABASE_ID>
CHEM037153

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C49H84O5/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-48(51)53-46-47(45-50)54-49(52)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,25,28,32,34,38,40,47,50H,3-5,7,9-11,13,15-17,19,21-24,26-27,29-31,33,35-37,39,41-46H2,1-2H3/b8-6+,14-12-,20-18-,28-25+,34-32+,40-38-/t47-/m0/s1

> <INCHI_KEY>
IYTDAJLPRGSOOJ-XCBHGWPPSA-N

> <FORMULA>
C49H84O5

> <MOLECULAR_WEIGHT>
753.206

> <EXACT_MASS>
752.631875805

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
97.18561954303642

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(4Z,7E,10E,13Z,16Z,19E)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-hydroxypropyl tetracosanoate

> <ALOGPS_LOGP>
10.67

> <JCHEM_LOGP>
16.055525151999998

> <ALOGPS_LOGS>
-7.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577783786931047

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834773715963587

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
238.81250000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.97e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(4Z,7E,10E,13Z,16Z,19E)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-hydroxypropyl tetracosanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
DG(24:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)

$$$$