Mrv0541 02241201412D          

 33 32  0  0  1  0            999 V2000
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   25.2009   -8.1333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.5258   -7.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5512   -8.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8507   -8.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6741   -8.9129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2262   -7.7435    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.8365   -7.0683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6160   -8.4186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9014   -7.3537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5765   -7.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2516   -7.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9267   -7.7435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7887   -8.9426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8135   -8.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5280   -9.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2425   -8.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9570   -9.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8149   -8.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5294   -9.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2438   -9.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.9596   -9.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9596  -10.1504    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
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  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
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  2 14  1  1  0  0  0
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  6 32  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011477

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h6-7,9-10,22,25H,2-5,8,11-21,24H2,1H3,(H,27,28)/b7-6-,10-9-/t22-/m1/s1

> <INCHI_KEY>
SVRBKLJIDJHADS-USWSLJGRSA-N

> <FORMULA>
C23H44NO7P

> <MOLECULAR_WEIGHT>
477.5717

> <EXACT_MASS>
477.285539279

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
53.603739924511615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
4.59

> <JCHEM_LOGP>
3.6951554719936768

> <ALOGPS_LOGS>
-5.28

> <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>
128.8477

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011477

> <GENERIC_NAME>
LysoPE(0:0/18:2(9Z,12Z))

$$$$