Lyso-PS(0:0/14:0)
  Mrv1652306161615592D          

 31 30  0  0  0  0            999 V2000
   26.4285   -5.1785    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   25.7140   -4.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9996   -5.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2851   -4.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5706   -5.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8562   -5.1529    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.7140   -3.9410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9996   -6.0035    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.8562   -4.3279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8562   -5.9779    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   22.0312   -5.1529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3167   -4.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6022   -5.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8878   -4.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1733   -5.1529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6022   -5.9779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8878   -6.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8878   -7.1619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1736   -5.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4595   -6.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7454   -5.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0313   -6.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3171   -5.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6030   -6.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8889   -5.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1748   -6.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4607   -5.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7465   -6.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0324   -5.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3183   -6.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6042   -5.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 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 31  1  0  0  0  0
M  CHG  3   1  -1   8   1  10  -1
M  END
> <DATABASE_ID>
YMDB13365

> <DATABASE_NAME>
YMDB

> <SMILES>
CCCCCCCCCCCCCC(=O)OC(CO)COP([O-])(=O)OCC([NH3+])C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H40NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(23)30-17(14-22)15-28-31(26,27)29-16-18(21)20(24)25/h17-18,22H,2-16,21H2,1H3,(H,24,25)(H,26,27)/p-1

> <INCHI_KEY>
TZPRMIGZGQOWBD-UHFFFAOYSA-M

> <FORMULA>
C20H39NO9P

> <MOLECULAR_WEIGHT>
468.504

> <EXACT_MASS>
468.236792418

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
50.64401125775269

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-azaniumyl-3-{[3-hydroxy-2-(tetradecanoyloxy)propyl phosphono]oxy}propanoate

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
1.6833138364904705

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.178398727506885

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680358403778873

> <JCHEM_PKA_STRONGEST_BASIC>
9.376601744338968

> <JCHEM_POLAR_SURFACE_AREA>
172.89

> <JCHEM_REFRACTIVITY>
135.0486

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ammonio-3-{[3-hydroxy-2-(tetradecanoyloxy)propyl phosphono]oxy}propanoate

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB13365

> <GENERIC_NAME>
Lyso-PS(0:0/14:0)

$$$$