Mrv1572004261613392D          

 64 63  0  0  1  0            999 V2000
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   42.3828    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.5197    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2381    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5236    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   33.8091    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.3802    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.9512    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2368    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.4269   10.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0934    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.3789    7.5572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   29.5223    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1894   11.0487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   25.9499    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4894    9.6197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644   10.4447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   25.8394    9.6197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   26.6644    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 45 64  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM038689

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C47H88NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,25,27,45H,3-11,13,15-17,19,21-24,26,28-44,48H2,1-2H3,(H,51,52)/b14-12+,20-18+,27-25+/t45-/m1/s1

> <INCHI_KEY>
PASUZHZNPJBOAG-GTCYLNPSSA-N

> <FORMULA>
C47H88NO8P

> <MOLECULAR_WEIGHT>
826.194

> <EXACT_MASS>
825.624755796

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
145

> <JCHEM_AVERAGE_POLARIZABILITY>
102.20711168409528

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-(docosanoyloxy)-3-[(8E,11E,14E)-icosa-8,11,14-trienoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.64

> <JCHEM_LOGP>
13.810837039136754

> <ALOGPS_LOGS>
-7.25

> <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>
240.36370000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.64e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2-(docosanoyloxy)-3-[(8E,11E,14E)-icosa-8,11,14-trienoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(20:3(8Z,11Z,14Z)/22:0)

$$$$