Mrv1572004261614062D          

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M  END
> <DATABASE_ID>
CHEM038827

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C49H86NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,30,32,36,38,47H,3-5,7,9-11,13,15-17,19,21-23,25,27-29,31,33-35,37,39-46,50H2,1-2H3,(H,53,54)/b8-6-,14-12+,20-18+,26-24+,32-30+,38-36+/t47-/m1/s1

> <INCHI_KEY>
GVEPBCYVPDPMLO-VOHVDTCYSA-N

> <FORMULA>
C49H86NO8P

> <MOLECULAR_WEIGHT>
848.2

> <EXACT_MASS>
847.609105731

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
145

> <JCHEM_AVERAGE_POLARIZABILITY>
104.28719387048115

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(4E,7E,10E,13E,16E,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(docosanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.63

> <JCHEM_LOGP>
13.614209399136756

> <ALOGPS_LOGS>
-7.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136083817

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38000000000002

> <JCHEM_REFRACTIVITY>
252.91550000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.63e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2-[(4E,7E,10E,13E,16E,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(docosanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(22:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

$$$$