Mrv0541 02231223202D          

 50 49  0  0  1  0            999 V2000
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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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   21.3380   -4.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0131   -4.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5502   -5.8193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4329   -5.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1474   -6.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8619   -5.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5764   -6.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2909   -5.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0054   -6.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7198   -5.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4343   -6.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1488   -5.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8632   -6.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5777   -5.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2922   -6.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0067   -5.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7212   -6.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7212   -7.0271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4661   -4.5975    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
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
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  2  6  1  6  0  0  0
  7  4  1  0  0  0  0
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  9  7  1  0  0  0  0
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  2 14  1  1  0  0  0
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M  END
> <DATABASE_ID>
BMDB0009217

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H78NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-21-14-12-10-8-6-4-2/h37H,3-36,40H2,1-2H3,(H,43,44)/t37-/m1/s1

> <INCHI_KEY>
VRXSSVHPKVWXGZ-DIPNUNPCSA-N

> <FORMULA>
C39H78NO8P

> <MOLECULAR_WEIGHT>
720.0123

> <EXACT_MASS>
719.546504989

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
89.79478673973298

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.56

> <JCHEM_LOGP>
11.340052689136753

> <ALOGPS_LOGS>
-7.00

> <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>
200.2059

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.22e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009217

> <GENERIC_NAME>
PE(20:0/14:0)

$$$$