Mrv0541 02241201412D          

 35 34  0  0  1  0            999 V2000
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   24.1599   -8.4083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.4847   -8.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5101   -8.4083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8096   -8.4083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6331   -9.1879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1852   -8.0186    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.7954   -7.3434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5750   -8.6937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8603   -7.6288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5354   -8.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2105   -7.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8857   -8.0186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7476   -9.2176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3436   -9.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0580   -9.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7725   -9.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4870   -9.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2014   -9.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9159   -9.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6304   -9.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3449   -9.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0594   -9.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7738   -9.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4883   -9.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2028   -9.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9172   -9.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3462   -9.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0607   -9.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7752   -9.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4896   -9.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2041   -9.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9186   -9.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9186  -10.4254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
  2 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34  6  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB028197

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H52NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h24,27H,2-23,26H2,1H3,(H,29,30)/t24-/m1/s1

> <INCHI_KEY>
QEQAJJJSRGAOOG-XMMPIXPASA-N

> <FORMULA>
C25H52NO7P

> <MOLECULAR_WEIGHT>
509.6566

> <EXACT_MASS>
509.348139535

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
60.79816676334074

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.43

> <JCHEM_LOGP>
5.308136115327011

> <ALOGPS_LOGS>
-5.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.579269652388977

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688048676175866

> <JCHEM_PKA_STRONGEST_BASIC>
9.999917895738319

> <JCHEM_POLAR_SURFACE_AREA>
128.31

> <JCHEM_REFRACTIVITY>
135.81650000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.93e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB028197

> <GENERIC_NAME>
LysoPE(0:0/20:0)

$$$$