Mrv0541 02251204472D          

 32 31  0  0  1  0            999 V2000
    4.8987   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6132   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3276   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0421   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4711   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868   -6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302   -5.3033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3302   -4.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737   -5.7158    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.0612   -6.4302    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.8862   -5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881   -6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315   -5.7158    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.0460   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7440   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9190   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6157   -4.8908    0.0000 H   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
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 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  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 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
 22 24  2  0  0  0  0
 22 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
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 18 32  1  6  0  0  0
M  CHG  2  23  -1  28   1
M  END
> <DATABASE_ID>
FDB027531

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H44NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23(2,3)4/h8-9,21,24H,5-7,10-20H2,1-4H3/t21-/m1/s1

> <INCHI_KEY>
JXGLGTFMAQOJBB-OAQYLSRUSA-N

> <FORMULA>
C22H44NO7P

> <MOLECULAR_WEIGHT>
465.561

> <EXACT_MASS>
465.285539279

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
53.16251859052517

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-hydroxy-3-(tetradec-9-enoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
-0.05831650980507769

> <ALOGPS_LOGS>
-5.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.655609236411614

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8553406136270887

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4040033707844772

> <JCHEM_POLAR_SURFACE_AREA>
105.12000000000002

> <JCHEM_REFRACTIVITY>
134.18829999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.02e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-hydroxy-3-(tetradec-9-enoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB027531

> <GENERIC_NAME>
LysoPC(14:1(9Z))

$$$$