Mrv1572004261607472D          

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M  END
> <DATABASE_ID>
CHEM036728

> <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)O[C@@]([H])(CO)COC(=O)CCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C45H80O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,43,46H,3-10,12,14-16,18,20-21,23,25-27,29,31-42H2,1-2H3/b13-11+,19-17+,24-22+,30-28+/t43-/m0/s1

> <INCHI_KEY>
LIRLMNCXQNGJAR-XBGOUWOOSA-N

> <FORMULA>
C45H80O5

> <MOLECULAR_WEIGHT>
701.13

> <EXACT_MASS>
700.600575676

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
90.7197948045563

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-(icosanoyloxy)propan-2-yl (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate

> <ALOGPS_LOGP>
10.60

> <JCHEM_LOGP>
15.001093805333332

> <ALOGPS_LOGS>
-7.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010572554

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772737755655

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
218.17530000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-(icosanoyloxy)propan-2-yl (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
DG(20:0/22:4(7Z,10Z,13Z,16Z)/0:0)

$$$$