Mrv1572004261614292D          

 63 62  0  0  1  0            999 V2000
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    6.7105   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.4302   -6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7157   -7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.7144   -6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9999   -7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9999   -7.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2855   -8.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.2855   -9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710   -9.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8565   -9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6967   -9.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1421   -7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131   -7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276   -6.7618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8565   -8.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842  -10.0322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710   -7.9993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8717   -6.4599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697   -7.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276   -5.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421   -7.9993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6967   -7.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987   -6.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842   -7.1743    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.7157   -7.9993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0012   -5.9368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8578   -7.1743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2868   -5.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   22.4289   -7.1743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2855   -6.7618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9987   -5.9368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276   -7.5868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
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  6  4  1  0  0  0  0
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  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
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 62 38  1  0  0  0  0
 42 63  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM038929

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCC(=O)OC[C@]([H])(COP(O)(=O)OCCN)O\C([H])=C(/[H])CCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C43H78NO7P/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/h11,13,17,19,21-22,24,26,35,38,42H,3-10,12,14-16,18,20,23,25,27-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b13-11+,19-17+,22-21+,26-24+,38-35+/t42-/m1/s1

> <INCHI_KEY>
CBTPUGMCCOFLJT-PSBWBIJXSA-N

> <FORMULA>
C43H78NO7P

> <MOLECULAR_WEIGHT>
752.071

> <EXACT_MASS>
751.551590854

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
92.2581842490675

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyloxy]-2-[(1E)-hexadec-1-en-1-yloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.38

> <JCHEM_LOGP>
12.063415361892167

> <ALOGPS_LOGS>
-7.08

> <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>
223.41480000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.27e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-3-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyloxy]-2-[(1E)-hexadec-1-en-1-yloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(22:4(7Z,10Z,13Z,16Z)/P-16:0)

$$$$