Mrv1572004261613482D          

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M  END
> <DATABASE_ID>
CHEM038727

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C47H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,22,24-25,27-28,30-31,33,45H,3-4,6,8-10,15-16,21,23,26,29,32,34-44,48H2,1-2H3,(H,51,52)/b7-5+,13-11+,14-12+,19-17+,20-18+,24-22+,27-25+,30-28+,33-31+/t45-/m1/s1

> <INCHI_KEY>
CQOFICOWSWQGBK-ZLYNLNJTSA-N

> <FORMULA>
C47H76NO8P

> <MOLECULAR_WEIGHT>
814.098

> <EXACT_MASS>
813.530855409

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
94.62108324116937

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyloxy]-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.27

> <JCHEM_LOGP>
11.639307099136756

> <ALOGPS_LOGS>
-7.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136580535

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38000000000002

> <JCHEM_REFRACTIVITY>
247.06330000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.68e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyloxy]-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(20:4(5Z,8Z,11Z,14Z)/22:5(7Z,10Z,13Z,16Z,19Z))

$$$$