Mrv0541 02241201422D          

 31 30  0  0  1  0            999 V2000
   21.4269  -13.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7518  -13.8396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.0766  -13.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1020  -13.8396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4015  -13.8396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2250  -14.6192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7771  -13.4499    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.3874  -12.7747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1669  -14.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4522  -13.0601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1273  -13.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8025  -13.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4776  -13.4499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3395  -14.6489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9700  -13.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6845  -13.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3989  -13.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1134  -13.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8279  -13.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5423  -13.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2568  -13.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9713  -13.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6858  -13.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4002  -13.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1147  -13.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8292  -13.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5436  -13.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2581  -13.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9726  -13.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6870  -13.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6870  -12.6021    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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 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  5  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB028219

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@](O)(COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OCCN

> <INCHI_IDENTIFIER>
InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26)/t20-/m1/s1

> <INCHI_KEY>
YVYMBNSKXOXSKW-HXUWFJFHSA-N

> <FORMULA>
C21H44NO7P

> <MOLECULAR_WEIGHT>
453.5503

> <EXACT_MASS>
453.285539279

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
52.248915153789895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-(hexadecanoyloxy)-2-hydroxypropoxy]phosphinic acid

> <ALOGPS_LOGP>
4.10

> <JCHEM_LOGP>
3.529861426475665

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.655705215902849

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8690837557474262

> <JCHEM_PKA_STRONGEST_BASIC>
9.999833383834863

> <JCHEM_POLAR_SURFACE_AREA>
128.31

> <JCHEM_REFRACTIVITY>
117.41249999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-(hexadecanoyloxy)-2-hydroxypropoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB028219

> <GENERIC_NAME>
LysoPE(16:0/0:0)

$$$$