Mrv1572004261614272D          

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M  END
> <DATABASE_ID>
CHEM038923

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C49H80NO8P/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/h11-14,17-20,23-26,29-32,36,38,47H,3-10,15-16,21-22,27-28,33-35,37,39-46,50H2,1-2H3,(H,53,54)/b13-11+,14-12+,19-17+,20-18+,25-23+,26-24+,31-29+,32-30+,38-36-/t47-/m1/s1

> <INCHI_KEY>
HFJDOZKEVDKDAO-HDSOPHDUSA-N

> <FORMULA>
C49H80NO8P

> <MOLECULAR_WEIGHT>
842.152

> <EXACT_MASS>
841.562155538

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
98.93999324048838

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.67

> <JCHEM_LOGP>
12.528444429136757

> <ALOGPS_LOGS>
-7.06

> <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>
256.2653000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.38e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(22:4(7Z,10Z,13Z,16Z)/22:5(4Z,7Z,10Z,13Z,16Z))

$$$$