Mrv1572004261612042D          

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M  END
> <DATABASE_ID>
CHEM038163

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H78NO8P/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/h11,13,16-17,39H,3-10,12,14-15,18-38,42H2,1-2H3,(H,45,46)/b13-11+,17-16+/t39-/m1/s1

> <INCHI_KEY>
OUEUPCHAIFZTKH-VHXJQRTLSA-N

> <FORMULA>
C41H78NO8P

> <MOLECULAR_WEIGHT>
744.048

> <EXACT_MASS>
743.546505474

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
90.34643113082002

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(13E,16E)-docosa-13,16-dienoyloxy]-3-(tetradecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.82

> <JCHEM_LOGP>
11.50534670580342

> <ALOGPS_LOGS>
-7.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136581992

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38000000000002

> <JCHEM_REFRACTIVITY>
211.64110000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.10e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2-[(13E,16E)-docosa-13,16-dienoyloxy]-3-(tetradecanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(14:0/22:2(13Z,16Z))

$$$$