Mrv1572004261612142D          

 57 56  0  0  1  0            999 V2000
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  -11.0270    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.3125    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5980    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0257    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6927    4.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9782    5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2637    4.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5493    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8348    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5967    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8823    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4059    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1678    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6914    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4533    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9769    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7388    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    9.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4046    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1190    7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1190    6.4302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.6415    9.9217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0244    5.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480    7.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6585    8.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8335    8.4927    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.4072    3.5427    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
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  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
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 38 57  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM038223

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,38H,3-10,12,14-16,19,22-37,41H2,1-2H3,(H,44,45)/b13-11+,18-17+,21-20+/t38-/m1/s1

> <INCHI_KEY>
SZZCMHZXMWIKPE-BKACNLCXSA-N

> <FORMULA>
C40H74NO8P

> <MOLECULAR_WEIGHT>
728.005

> <EXACT_MASS>
727.515205345

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
87.55095527575682

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.55

> <JCHEM_LOGP>
10.698856384136754

> <ALOGPS_LOGS>
-6.99

> <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>
208.1567000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.49e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(15:0/20:3(8Z,11Z,14Z))

$$$$