Mrv1572004261612082D          

 60 59  0  0  1  0            999 V2000
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   -4.4566    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8033    7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217    7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 59 20  1  0  0  0  0
 37 60  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM038192

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H68NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-14-12-10-8-6-4-2/h5,7,10-13,16-17,19-20,37H,3-4,6,8-9,14-15,18,21-36,40H2,1-2H3,(H,43,44)/b7-5+,12-10+,13-11+,17-16+,20-19+/t37-/m1/s1

> <INCHI_KEY>
GUBOMCDFQFOXDM-VDWCSPIUSA-N

> <FORMULA>
C39H68NO8P

> <MOLECULAR_WEIGHT>
709.946

> <EXACT_MASS>
709.468255152

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
83.78661560491652

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoyloxy]-3-[(9E)-tetradec-9-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.87

> <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>
1.8688003136581992

> <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)-2-[(8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoyloxy]-3-[(9E)-tetradec-9-enoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(14:1(9Z)/20:4(8Z,11Z,14Z,17Z))

$$$$