Mrv1572004261613372D          

 60 59  0  0  1  0            999 V2000
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   17.0960   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2381   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0947   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9513   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408   -6.7618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237   -2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8408   -5.3329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -6.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6658   -4.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -5.3329    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.0960   -5.7454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8105   -7.8079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2394   -2.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 39 60  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM038673

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h11,13-14,16-18,20,22,39H,3-10,12,15,19,21,23-38,42H2,1-2H3,(H,45,46)/b13-11+,16-14+,18-17+,22-20+/t39-/m1/s1

> <INCHI_KEY>
ONEYROPFKYWNFZ-MTLOZCJGSA-N

> <FORMULA>
C41H74NO8P

> <MOLECULAR_WEIGHT>
740.016

> <EXACT_MASS>
739.515205345

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
87.93160919252142

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(9E)-hexadec-9-enoyloxy]-3-[(8E,11E,14E)-icosa-8,11,14-trienoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.53

> <JCHEM_LOGP>
10.781503392470091

> <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>
213.87430000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.56e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2-[(9E)-hexadec-9-enoyloxy]-3-[(8E,11E,14E)-icosa-8,11,14-trienoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(20:3(8Z,11Z,14Z)/16:1(9Z))

$$$$