Mrv1572004261613522D          

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M  END
> <DATABASE_ID>
CHEM038748

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCCC(=O)OC[C@]([H])(COP(O)(=O)OCCN)OC(=O)CCCCCCCCC\C([H])=C(/[H])CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C45H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,23,25,43H,3-4,6,8-10,12,14-16,21-22,24,26-42,46H2,1-2H3,(H,49,50)/b7-5+,13-11+,19-17+,20-18+,25-23+/t43-/m1/s1

> <INCHI_KEY>
IZEJYRQAFUAOSD-INBRZFQUSA-N

> <FORMULA>
C45H80NO8P

> <MOLECULAR_WEIGHT>
794.108

> <EXACT_MASS>
793.562155538

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
97.06023692446814

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(11E)-icos-11-enoyloxy]-3-[(8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.10

> <JCHEM_LOGP>
12.197856395803418

> <ALOGPS_LOGS>
-7.12

> <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>
233.39490000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.98e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2-[(11E)-icos-11-enoyloxy]-3-[(8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(20:4(8Z,11Z,14Z,17Z)/20:1(11Z))

$$$$