Mrv1572004261614072D          

 55 54  0  0  1  0            999 V2000
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   36.7775    1.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7775    0.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9145   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0631    0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6289   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   35.3486   -0.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0579   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3486   -1.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   34.6341   -2.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4868   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6341   -3.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2013   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9197   -3.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9158   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6302   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3447   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0592   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7737   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4881   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9197   -4.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2026   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2052   -4.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9171   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2052   -5.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6315   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4907   -5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3460   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4907   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0605   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7762   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7749   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2848   -3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.9184   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6328   -5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6328   -6.7322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.4894   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.4894   -7.9697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.1723   -4.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3473   -3.8447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3473   -7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2039   -6.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5223   -4.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3473   -5.4947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3473   -4.6697    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   31.7762   -7.9697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.0618   -5.9072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.9184   -6.3197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM038830

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCCCCCCCCCC)=C(\[H])O[C@]([H])(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(O)(=O)OCCN

> <INCHI_IDENTIFIER>
InChI=1S/C43H86NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(45)49-40-42(41-51-52(46,47)50-39-37-44)48-38-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h35,38,42H,3-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b38-35+/t42-/m1/s1

> <INCHI_KEY>
KSWDOZBGSVLFGQ-IAPKNFENSA-N

> <FORMULA>
C43H86NO7P

> <MOLECULAR_WEIGHT>
760.135

> <EXACT_MASS>
759.614191111

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
98.09303165547578

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-(docosanoyloxy)-2-[(1E)-hexadec-1-en-1-yloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.59

> <JCHEM_LOGP>
13.511101988558803

> <ALOGPS_LOGS>
-7.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688218867348887

> <JCHEM_PKA_STRONGEST_BASIC>
9.99992933636245

> <JCHEM_POLAR_SURFACE_AREA>
117.31000000000003

> <JCHEM_REFRACTIVITY>
218.94840000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.79e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-3-(docosanoyloxy)-2-[(1E)-hexadec-1-en-1-yloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(22:0/P-16:0)

$$$$