Mrv0541 02241201402D          

 29 28  0  0  1  0            999 V2000
   25.4734  -15.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7983  -16.0200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.1232  -15.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1485  -16.0200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4480  -16.0200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2715  -16.7996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8236  -15.6302    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.4339  -14.9550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2134  -16.3053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4987  -15.2404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1738  -15.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8490  -15.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5241  -15.6302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3860  -16.8293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2688  -16.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9833  -17.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6977  -16.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4122  -17.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1267  -16.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8412  -17.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5557  -16.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2701  -17.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9846  -16.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6991  -17.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4135  -16.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1280  -17.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8425  -16.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5570  -17.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5570  -18.0371    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  6  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011470

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](CO)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C19H40NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(22)27-18(16-21)17-26-28(23,24)25-15-14-20/h18,21H,2-17,20H2,1H3,(H,23,24)/t18-/m1/s1

> <INCHI_KEY>
DDUZNLUWXLYPCP-GOSISDBHSA-N

> <FORMULA>
C19H40NO7P

> <MOLECULAR_WEIGHT>
425.4972

> <EXACT_MASS>
425.254239151

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
47.94807641956663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-hydroxy-2-(tetradecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
2.64072412532701

> <ALOGPS_LOGS>
-4.65

> <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>
108.21049999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-hydroxy-2-(tetradecanoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011470

> <GENERIC_NAME>
LysoPE(0:0/14:0)

$$$$