Mrv0541 02241201432D          

 35 34  0  0  1  0            999 V2000
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   24.6528  -13.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.9776  -13.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0031  -13.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3024  -13.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1259  -14.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6783  -13.2053    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.2885  -12.5300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0681  -13.8804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3534  -12.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0286  -13.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7037  -12.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3790  -13.2053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2406  -14.4045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0119  -13.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7264  -13.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4409  -13.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1554  -13.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5844  -13.1826    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
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  2  6  1  6  0  0  0
  7  4  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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M  END
> <DATABASE_ID>
BMDB0011519

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](O)(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OCCN

> <INCHI_IDENTIFIER>
InChI=1S/C25H42NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26/h3-4,6-7,9-10,12-13,15-16,24,27H,2,5,8,11,14,17-23,26H2,1H3,(H,29,30)/b4-3-,7-6-,10-9-,13-12-,16-15-/t24-/m1/s1

> <INCHI_KEY>
KCWGBXXAJHVZNN-KOYQJJOGSA-N

> <FORMULA>
C25H42NO7P

> <MOLECULAR_WEIGHT>
499.5772

> <EXACT_MASS>
499.269889215

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
53.58259847637795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
4.33

> <JCHEM_LOGP>
3.4985278031423324

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.655705214358733

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.869083755747281

> <JCHEM_PKA_STRONGEST_BASIC>
9.999833383834522

> <JCHEM_POLAR_SURFACE_AREA>
128.31

> <JCHEM_REFRACTIVITY>
141.39950000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011519

> <GENERIC_NAME>
LysoPE(20:5(5Z,8Z,11Z,14Z,17Z)/0:0)

$$$$