Mrv1572004261607472D          

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M  END
> <DATABASE_ID>
CHEM036729

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCC)=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)CCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C45H78O5/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/h11,13,17,19,22,24,28,30,34,36,43,46H,3-10,12,14-16,18,20-21,23,25-27,29,31-33,35,37-42H2,1-2H3/b13-11+,19-17+,24-22+,30-28-,36-34-/t43-/m0/s1

> <INCHI_KEY>
AETXDQTWHNBCRO-MYETYQIYSA-N

> <FORMULA>
C45H78O5

> <MOLECULAR_WEIGHT>
699.114

> <EXACT_MASS>
698.584925612

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
89.58146682843002

> <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 (4Z,7Z,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate

> <ALOGPS_LOGP>
10.48

> <JCHEM_LOGP>
14.639172148666663

> <ALOGPS_LOGS>
-7.83

> <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>
219.29190000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-(icosanoyloxy)propan-2-yl (4Z,7Z,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
DG(20:0/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

$$$$