Mrv1572004261612472D          

 66 65  0  0  1  0            999 V2000
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  -11.7442   -1.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.6353   -0.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2648    1.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8726   -0.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8412    2.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4708    3.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7711    1.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9454    2.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0084    2.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1827    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8994    3.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3039    3.0241    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4830    2.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1125    2.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5879    6.7175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5920    2.0805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215    3.6531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4945    4.8652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7857    5.7919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1411    5.0831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    4.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3498    2.5208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3036    2.7096    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
 12 10  1  0  0  0  0
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 65 30  1  0  0  0  0
 41 66  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM038422

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-22,24,28,30,41H,3-10,15-16,20,23,25-27,29,31-40,44H2,1-2H3,(H,47,48)/b13-11+,14-12+,19-17+,21-18+,24-22+,30-28+/t41-/m1/s1

> <INCHI_KEY>
LFGBKOUQHCWBQI-HMJLLBGRSA-N

> <FORMULA>
C43H74NO8P

> <MOLECULAR_WEIGHT>
764.038

> <EXACT_MASS>
763.515205345

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
89.4674770364954

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.52

> <JCHEM_LOGP>
10.946797409136755

> <ALOGPS_LOGS>
-7.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.868800313657987

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38000000000002

> <JCHEM_REFRACTIVITY>
225.30950000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.38e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z))

$$$$