Mrv0541 02251201572D          

 37 36  0  0  1  0            999 V2000
   -4.1467   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033   -4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888   -5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743   -4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401   -5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   -4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -2.1434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9993   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427   -2.5559    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.7302   -3.2704    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.5552   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0006   -2.5559    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.7151   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4131   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5881   -1.8414    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
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  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  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 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  2  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  CHG  2  29  -1  34   1
M  END
> <DATABASE_ID>
FDB027546

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h9-10,12-13,15-16,18-19,27,30H,5-8,11,14,17,20-26H2,1-4H3/t27-/m1/s1

> <INCHI_KEY>
LAXQYRRMGGEGOH-HHHXNRCGSA-N

> <FORMULA>
C28H50NO7P

> <MOLECULAR_WEIGHT>
543.6729

> <EXACT_MASS>
543.332489471

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
61.39960233395377

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-hydroxy-3-(icosa-5,8,11,14-tetraenoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
1.5233305101949206

> <ALOGPS_LOGS>
-6.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.655609234867157

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8553406136269377

> <JCHEM_PKA_STRONGEST_BASIC>
-3.404003371460023

> <JCHEM_POLAR_SURFACE_AREA>
105.12000000000002

> <JCHEM_REFRACTIVITY>
165.14409999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.89e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-hydroxy-3-(icosa-5,8,11,14-tetraenoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB027546

> <GENERIC_NAME>
LysoPC(20:4(5Z,8Z,11Z,14Z))

$$$$