Mrv1572004261612282D          

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M  END
> <DATABASE_ID>
CHEM038317

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,39H,3-5,7,9-11,13,15-17,19,21-23,25,27-38,42H2,1-2H3,(H,45,46)/b8-6+,14-12+,20-18+,26-24+/t39-/m1/s1

> <INCHI_KEY>
KZLUVTCXBFEIFJ-UZGBFZOMSA-N

> <FORMULA>
C41H74NO8P

> <MOLECULAR_WEIGHT>
740.016

> <EXACT_MASS>
739.515205345

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
89.25250041233524

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyloxy]-3-(octadecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.64

> <JCHEM_LOGP>
10.781503392470091

> <ALOGPS_LOGS>
-6.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.868800313658197

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38000000000002

> <JCHEM_REFRACTIVITY>
213.87430000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.57e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyloxy]-3-(octadecanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(18:0/18:4(6Z,9Z,12Z,15Z))

$$$$