Mrv0541 02251200142D          

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M  END
> <DATABASE_ID>
FDB026399

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@](COC(=O)CCCCC=CCC=CCC=CCC=CCC)(COP(O)(=O)OCCN)OC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC

> <INCHI_IDENTIFIER>
InChI=1S/C45H72NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,26-29,43H,3-4,9-10,15-16,20,24-25,30-42,46H2,1-2H3,(H,49,50)/t43-/m1/s1

> <INCHI_KEY>
RGMOUPDSMFQEEF-VZUYHUTRSA-N

> <FORMULA>
C45H72NO8P

> <MOLECULAR_WEIGHT>
786.0288

> <EXACT_MASS>
785.499554797

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
91.76897673396937

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-(docosa-7,10,13,16,19-pentaenoyloxy)-3-(octadeca-6,9,12,15-tetraenoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.87

> <JCHEM_LOGP>
10.750169769136752

> <ALOGPS_LOGS>
-6.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.868800313658197

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38000000000002

> <JCHEM_REFRACTIVITY>
237.86130000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.77e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-(docosa-7,10,13,16,19-pentaenoyloxy)-3-(octadeca-6,9,12,15-tetraenoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB026399

> <GENERIC_NAME>
PE(18:4(6Z,9Z,12Z,15Z)/22:5(7Z,10Z,13Z,16Z,19Z))

$$$$