Mrv1652302102020392D          

 24 23  0  0  0  0            999 V2000
   23.1434   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8414   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0164   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9999   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276   -4.2868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2842   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4289   -4.6993    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   17.4276   -3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842   -5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1585   -5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9835   -3.9849    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.9987   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2855   -5.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710   -4.6993    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276   -5.1118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  7  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  6  0  0  0
 16 13  2  0  0  0  0
 19 10  1  0  0  0  0
 19 13  1  0  0  0  0
 20  9  1  0  0  0  0
 21 11  1  0  0  0  0
 22 17  2  0  0  0  0
 22 18  1  0  0  0  0
 22 20  1  0  0  0  0
 22 21  1  0  0  0  0
 12 23  1  6  0  0  0
  4 24  1  0  0  0  0
M  CHG  2  14   1  18  -1
M  END
> <DATABASE_ID>
BMDB0063664

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](O)(COC(=O)CCCCC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C14H30NO7P/c1-5-6-7-8-14(17)20-11-13(16)12-22-23(18,19)21-10-9-15(2,3)4/h13,16H,5-12H2,1-4H3/t13-/m1/s1

> <INCHI_KEY>
WDNDPXJAUNUOFK-CYBMUJFWSA-N

> <FORMULA>
C14H30NO7P

> <MOLECULAR_WEIGHT>
355.3643

> <EXACT_MASS>
355.175988831

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
37.153375009120424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-(hexanoyloxy)-2-hydroxypropyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
-1.90

> <JCHEM_LOGP>
-3.2529441731384123

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.655609236411621

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8553406136270887

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4040033707844755

> <JCHEM_POLAR_SURFACE_AREA>
105.12

> <JCHEM_REFRACTIVITY>
96.26369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-(hexanoyloxy)-2-hydroxypropyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063664

> <GENERIC_NAME>
lysoPC(6:0)

$$$$