Mrv1572004261612552D          

 66 65  0  0  1  0            999 V2000
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   30.2881    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.5736    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382    1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8591    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2816    2.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8578    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1434    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.4289    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9999    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.2855    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9362    7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.4276    4.2868    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
   16.7131    4.6993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8565    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    8.1908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2842    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9987    7.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1737    6.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9987    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM038460

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])CCCCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC)COP(O)(=O)OCCN

> <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/h11-14,17-19,23,27,29,43H,3-10,15-16,20-22,24-26,28,30-42,46H2,1-2H3,(H,49,50)/b13-11+,14-12+,19-17+,23-18+,29-27+/t43-/m1/s1

> <INCHI_KEY>
GMXIUCLINHXQQD-XUDGNQCZSA-N

> <FORMULA>
C45H80NO8P

> <MOLECULAR_WEIGHT>
794.108

> <EXACT_MASS>
793.562155538

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
94.20696402561441

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(13E,16E)-docosa-13,16-dienoyloxy]-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.11

> <JCHEM_LOGP>
12.197856395803418

> <ALOGPS_LOGS>
-7.12

> <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>
5.98e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2-[(13E,16E)-docosa-13,16-dienoyloxy]-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(18:3(6Z,9Z,12Z)/22:2(13Z,16Z))

$$$$