Mrv0541 02241201412D          

 37 36  0  0  1  0            999 V2000
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   25.2009   -4.8431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.5258   -4.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5512   -4.8431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8507   -4.8431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6741   -5.6227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2262   -4.4534    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.8365   -3.7782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6160   -5.1284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9014   -4.0636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5765   -4.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2516   -4.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9267   -4.4534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7887   -5.6524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9556   -6.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6701   -5.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3845   -6.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0991   -5.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8135   -6.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5280   -5.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2425   -6.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9570   -5.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6714   -6.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3859   -6.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1004   -5.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.9583   -5.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6728   -6.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3872   -5.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1017   -6.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8162   -5.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.9596   -6.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9596   -6.8602    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
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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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 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 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36  6  1  0  0  0  0
 36 37  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011491

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H54NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)35-26(24-29)25-34-36(31,32)33-23-22-28/h9-10,26,29H,2-8,11-25,28H2,1H3,(H,31,32)/b10-9-/t26-/m1/s1

> <INCHI_KEY>
LKQYAECRDPDYTP-RASRKNKNSA-N

> <FORMULA>
C27H54NO7P

> <MOLECULAR_WEIGHT>
535.6939

> <EXACT_MASS>
535.363789599

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
63.482574101303356

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(13Z)-docos-13-enoyloxy]-3-hydroxypropoxy]phosphinic acid

> <ALOGPS_LOGP>
6.03

> <JCHEM_LOGP>
5.835351788660344

> <ALOGPS_LOGS>
-5.93

> <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>
146.13510000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.26e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-[(13Z)-docos-13-enoyloxy]-3-hydroxypropoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011491

> <GENERIC_NAME>
LysoPE(0:0/22:1(13Z))

$$$$