Mrv1572004261614252D          

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M  END
> <DATABASE_ID>
CHEM038913

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCCCC)=C(\[H])CCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCC\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/C47H84NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48)56-47(50)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,22,24,27,29,45H,3-10,12,14-16,21,23,25-26,28,30-44,48H2,1-2H3,(H,51,52)/b13-11+,19-17+,20-18+,24-22+,29-27+/t45-/m1/s1

> <INCHI_KEY>
IMOVORIFMVJBTL-RKCYFCQNSA-N

> <FORMULA>
C47H84NO8P

> <MOLECULAR_WEIGHT>
822.162

> <EXACT_MASS>
821.593455667

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
100.3398987107594

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyloxy]-2-[(11E)-icos-11-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.40

> <JCHEM_LOGP>
13.08699372580342

> <ALOGPS_LOGS>
-7.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136581997

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38000000000002

> <JCHEM_REFRACTIVITY>
242.59690000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.48e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-3-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyloxy]-2-[(11E)-icos-11-enoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(22:4(7Z,10Z,13Z,16Z)/20:1(11Z))

$$$$