Mrv1572004261613542D          

 68 67  0  0  1  0            999 V2000
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   21.6554    5.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3682    5.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4413    8.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3863    5.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5624    6.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6373    5.5408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8093    5.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2143    5.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1441    8.7283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5601    7.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6637    8.3516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.6027   -0.0373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM038756

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C47H84NO8P/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/h6,8,12,14,17-20,25,27,45H,3-5,7,9-11,13,15-16,21-24,26,28-44,48H2,1-2H3,(H,51,52)/b8-6+,14-12+,19-17+,20-18+,27-25+/t45-/m1/s1

> <INCHI_KEY>
LYPVIYGLNJKBJX-WUAVDFFXSA-N

> <FORMULA>
C47H84NO8P

> <MOLECULAR_WEIGHT>
822.162

> <EXACT_MASS>
821.593455667

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
101.51345524940581

> <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-[(8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.40

> <JCHEM_LOGP>
13.08699372580342

> <ALOGPS_LOGS>
-7.18

> <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>
242.59690000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.47e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2-[(13E)-docos-13-enoyloxy]-3-[(8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(20:4(8Z,11Z,14Z,17Z)/22:1(13Z))

$$$$