Mrv0541 02241201412D          

 35 34  0  0  1  0            999 V2000
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   23.5117   -7.7896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.8365   -7.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8619   -7.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1614   -7.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9848   -8.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5370   -7.3998    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.1472   -6.7246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9268   -8.0749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2121   -7.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8872   -7.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5623   -7.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4098   -8.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1243   -8.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  0  0  0  0
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  5  3  1  0  0  0  0
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 10  7  1  0  0  0  0
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  2 14  1  1  0  0  0
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 34 35  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011482

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H50NO7P/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/h9-10,24,27H,2-8,11-23,26H2,1H3,(H,29,30)/b10-9-/t24-/m1/s1

> <INCHI_KEY>
DGAUETYRWFLGRT-OPSAWKISSA-N

> <FORMULA>
C25H50NO7P

> <MOLECULAR_WEIGHT>
507.6408

> <EXACT_MASS>
507.332489471

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
59.14576386068349

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-hydroxy-2-[(11Z)-icos-11-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
5.33

> <JCHEM_LOGP>
4.946214458660345

> <ALOGPS_LOGS>
-5.63

> <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>
136.93310000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-hydroxy-2-[(11Z)-icos-11-enoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011482

> <GENERIC_NAME>
LysoPE(0:0/20:1(11Z))

$$$$