Mrv1572004261613072D          

 66 65  0  0  1  0            999 V2000
    2.9094    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9823    3.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5784    6.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3133    3.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4947    7.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3969    2.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1637    8.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7279    2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    7.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8115    1.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9999    6.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1426    0.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7525    6.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3900    1.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8362    5.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7210    0.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5888    5.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0940    4.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.8848    1.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5156    4.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1322    2.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2682    4.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0485    2.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9371    5.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7175    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6897    4.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6339    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3587    5.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3029    4.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1113    4.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2192    5.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7803    5.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4666    5.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5329    5.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5793    8.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4001    8.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3761    5.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5399    6.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6235    5.6387    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.7977    5.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2019    5.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0965    8.7888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8813    4.6248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1183    6.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5244    7.7017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6200    8.4389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0451    5.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8829    7.5345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7873    6.7974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9545    5.1559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7036    7.6181    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.1495    2.2591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9753    2.4522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2262   -0.0100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3063    1.9694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.9283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2994    0.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2959    3.3212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4701    3.1281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2925    6.1214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
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  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
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 65 29  1  0  0  0  0
 43 66  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM038525

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,23,27,29,43H,3-5,7,9-11,13,15-16,20-22,24-26,28,30-42,46H2,1-2H3,(H,49,50)/b8-6+,14-12+,19-17+,23-18+,29-27+/t43-/m1/s1

> <INCHI_KEY>
RQRUBEBOUYHPDW-OGMKIHNVSA-N

> <FORMULA>
C45H80NO8P

> <MOLECULAR_WEIGHT>
794.108

> <EXACT_MASS>
793.562155538

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
96.85999781454275

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(13E)-docos-13-enoyloxy]-3-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.13

> <JCHEM_LOGP>
12.197856395803418

> <ALOGPS_LOGS>
-7.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.868800313658197

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38000000000002

> <JCHEM_REFRACTIVITY>
233.39490000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.96e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2-[(13E)-docos-13-enoyloxy]-3-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(18:4(6Z,9Z,12Z,15Z)/22:1(13Z))

$$$$