Mrv1572004261614132D          

 64 63  0  0  1  0            999 V2000
  -16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2006    9.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2006    9.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4861    8.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4861    7.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7716    7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7716    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0572    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0572    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3427    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4848    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2336    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7703    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5191    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0559    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8046    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3414    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0901    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6269    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9124    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7690    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0888    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6256    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6256    5.4138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5178    5.0013    0.0000 C   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
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  9  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM038855

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCCCC)=C(\[H])CCCCCCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCC\C([H])=C(/[H])CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C49H94NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,47H,3-16,21-46,50H2,1-2H3,(H,53,54)/b19-17+,20-18+/t47-/m1/s1

> <INCHI_KEY>
VBZSMBBOZFITID-WCIBIYJUSA-N

> <FORMULA>
C49H94NO8P

> <MOLECULAR_WEIGHT>
856.264

> <EXACT_MASS>
855.671705989

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
153

> <JCHEM_AVERAGE_POLARIZABILITY>
109.41495049481455

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2,3-bis[(13E)-docos-13-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.79

> <JCHEM_LOGP>
15.061896025803424

> <ALOGPS_LOGS>
-7.33

> <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>
248.44910000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
49

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.99e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2,3-bis[(13E)-docos-13-enoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(22:1(13Z)/22:1(13Z))

$$$$