Mrv0541 02231223202D          

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   17.9625   -5.0100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   20.6629   -4.2305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0371   -4.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0385   -5.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7530   -4.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4674   -5.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1819   -4.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6108   -4.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3254   -5.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7308   -5.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5774   -5.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0009219

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C40H80NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41)49-40(43)33-31-29-27-25-22-16-14-12-10-8-6-4-2/h38H,3-37,41H2,1-2H3,(H,44,45)/t38-/m1/s1

> <INCHI_KEY>
OUNAKUJUDICZMA-KXQOOQHDSA-N

> <FORMULA>
C40H80NO8P

> <MOLECULAR_WEIGHT>
734.0389

> <EXACT_MASS>
733.562155053

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
91.91185282741151

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-(icosanoyloxy)-2-(pentadecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.72

> <JCHEM_LOGP>
11.784621354136757

> <ALOGPS_LOGS>
-7.07

> <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>
134.38

> <JCHEM_REFRACTIVITY>
204.80690000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.29e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-(icosanoyloxy)-2-(pentadecanoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009219

> <GENERIC_NAME>
PE(20:0/15:0)

$$$$