Mrv0541 02241201422D          

 30 29  0  0  1  0            999 V2000
   21.8477  -16.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1724  -16.6156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.4970  -16.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5231  -16.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8216  -16.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6454  -17.3955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1985  -16.2257    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.8086  -15.5503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5884  -16.9011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8739  -15.8358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5492  -16.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2246  -15.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9000  -16.2257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7604  -17.4253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1111  -16.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8261  -16.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5410  -16.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2556  -16.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9705  -16.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6851  -16.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4000  -16.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1146  -16.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8182  -16.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5327  -16.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2476  -16.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9623  -16.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6772  -16.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3918  -16.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1067  -16.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1067  -15.3846    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  2  0  0  0  0
 29  5  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB028218

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H42NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20(23)26-17-19(22)18-28-29(24,25)27-16-15-21/h19,22H,2-18,21H2,1H3,(H,24,25)/t19-/m1/s1

> <INCHI_KEY>
FGHPDPYCRTXYNZ-LJQANCHMSA-N

> <FORMULA>
C20H42NO7P

> <MOLECULAR_WEIGHT>
439.5237

> <EXACT_MASS>
439.269889215

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
50.13447752406756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
3.0852927614756647

> <ALOGPS_LOGS>
-5.05

> <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>
112.81149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.88e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB028218

> <GENERIC_NAME>
LysoPE(15:0/0:0)

$$$$