Mrv0541 02241201422D          

 29 28  0  0  1  0            999 V2000
   23.0867  -11.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4117  -12.0914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.7365  -11.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7619  -12.0914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0614  -12.0914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8848  -12.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4370  -11.7016    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.0472  -11.0264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8268  -12.3767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1121  -11.3118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7872  -11.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4623  -11.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1375  -11.7016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9994  -12.9007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0587  -12.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7732  -11.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4876  -12.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2021  -11.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9166  -12.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6311  -11.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3456  -12.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0600  -11.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7745  -12.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4890  -11.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034  -12.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9179  -11.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6324  -12.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3469  -11.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3469  -10.8539    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  5  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB028216

> <DATABASE_NAME>
foodb

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

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

> <INCHI_KEY>
RPXHXZNGZBHSMJ-GOSISDBHSA-N

> <FORMULA>
C19H40NO7P

> <MOLECULAR_WEIGHT>
425.4972

> <EXACT_MASS>
425.254239151

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
47.96872670249316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
2.6407240964756653

> <ALOGPS_LOGS>
-4.78

> <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>
108.21049999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.09e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB028216

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

$$$$