Mrv1572004261612182D          

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M  END
> <DATABASE_ID>
CHEM038251

> <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)CCCCCCCCCCCCCCC)COP(O)(=O)OCCN

> <INCHI_IDENTIFIER>
InChI=1S/C39H70NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,22,24,37H,3-4,6,8-10,12,14-16,19-21,23,25-36,40H2,1-2H3,(H,43,44)/b7-5+,13-11+,18-17+,24-22+/t37-/m1/s1

> <INCHI_KEY>
VEDXGCJMLWGROU-ZZUVCMLBSA-N

> <FORMULA>
C39H70NO8P

> <MOLECULAR_WEIGHT>
711.962

> <EXACT_MASS>
711.483905216

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
84.89008645344781

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.16

> <JCHEM_LOGP>
9.892366062470089

> <ALOGPS_LOGS>
-6.89

> <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>
204.67230000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.14e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(16:0/18:4(6Z,9Z,12Z,15Z))

$$$$