Mrv1572004261612232D          

 56 55  0  0  1  0            999 V2000
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   17.2065   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2677   -5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6342   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4908   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6802   -6.3493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 39 56  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM038286

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h14,16-18,39H,3-13,15,19-38,42H2,1-2H3,(H,45,46)/b16-14+,18-17+/t39-/m1/s1

> <INCHI_KEY>
RPYIJSOTHVJLOR-OABQUSPOSA-N

> <FORMULA>
C41H78NO8P

> <MOLECULAR_WEIGHT>
744.048

> <EXACT_MASS>
743.546505474

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
91.25169124235728

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(9E)-hexadec-9-enoyloxy]-2-[(11E)-icos-11-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.79

> <JCHEM_LOGP>
11.50534670580342

> <ALOGPS_LOGS>
-7.08

> <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>
211.64110000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.13e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-3-[(9E)-hexadec-9-enoyloxy]-2-[(11E)-icos-11-enoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(16:1(9Z)/20:1(11Z))

$$$$