Mrv1572004261612062D          

 48 47  0  0  1  0            999 V2000
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   30.9216   -2.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.9216   -3.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2072   -3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.2072   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.4927   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3454   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7782   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0599   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0637   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7743   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4888   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3493   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2033   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6348   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9177   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9203   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6322   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2059   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4914   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0612   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7769   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7756   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2671   -7.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4421   -7.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.9190   -5.0013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   19.4901   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.2046   -7.0638    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   28.7782   -3.7638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
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 47 12  1  0  0  0  0
 33 48  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM038177

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCC)=C(\[H])CCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C35H68NO8P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-35(38)44-33(32-43-45(39,40)42-30-29-36)31-41-34(37)27-25-23-21-19-17-14-12-10-8-6-4-2/h10,12,33H,3-9,11,13-32,36H2,1-2H3,(H,39,40)/b12-10+/t33-/m1/s1

> <INCHI_KEY>
IXIBEFBSXYIWMP-VCRBCDDQSA-N

> <FORMULA>
C35H68NO8P

> <MOLECULAR_WEIGHT>
661.902

> <EXACT_MASS>
661.468255152

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
80.3022254607595

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-(hexadecanoyloxy)-3-[(9E)-tetradec-9-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.48

> <JCHEM_LOGP>
9.199856372470089

> <ALOGPS_LOGS>
-6.68

> <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>
182.91850000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.39e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2-(hexadecanoyloxy)-3-[(9E)-tetradec-9-enoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(14:1(9Z)/16:0)

$$$$