Mrv1572004261612042D          

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M  END
> <DATABASE_ID>
CHEM038167

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CC)=C(/[H])CC([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])(COC(=O)CCCCCCCCCCCCC)COP(O)(=O)OCCN

> <INCHI_IDENTIFIER>
InChI=1S/C41H70NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22,24,28,30,39H,3-4,6,8-10,12,14-15,18,21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b7-5-,13-11+,17-16-,20-19+,24-22+,30-28+/t39-/m1/s1

> <INCHI_KEY>
XQLJDXRKMXWECX-UHOKCTCHSA-N

> <FORMULA>
C41H70NO8P

> <MOLECULAR_WEIGHT>
735.984

> <EXACT_MASS>
735.483905216

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
87.23541772178316

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(4E,7E,10E,13Z,16E,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(tetradecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.16

> <JCHEM_LOGP>
10.057660079136758

> <ALOGPS_LOGS>
-6.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136083817

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38000000000002

> <JCHEM_REFRACTIVITY>
216.10750000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.50e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2-[(4E,7E,10E,13Z,16E,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(tetradecanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(14:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

$$$$