Mrv1572004261612232D          

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M  END
> <DATABASE_ID>
CHEM038284

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H68NO8P/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/h5,7,11,13-14,16-18,22,24,37H,3-4,6,8-10,12,15,19-21,23,25-36,40H2,1-2H3,(H,43,44)/b7-5+,13-11+,16-14+,18-17+,24-22+/t37-/m1/s1

> <INCHI_KEY>
QMXVWGJDDOUIQP-OYGIIXBTSA-N

> <FORMULA>
C39H68NO8P

> <MOLECULAR_WEIGHT>
709.946

> <EXACT_MASS>
709.468255152

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
84.48070313892299

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.90

> <JCHEM_LOGP>
9.530444405803422

> <ALOGPS_LOGS>
-6.82

> <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>
205.78890000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(16:1(9Z)/18:4(6Z,9Z,12Z,15Z))

$$$$