Mrv0541 02251201582D          

 37 36  0  0  1  0            999 V2000
    7.0934   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -2.8579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6658   -2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092   -3.2704    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.3967   -3.9849    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.2217   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9526   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6671   -3.2704    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.3815   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0796   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2546   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  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
 14 15  1  0  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  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>
FDB027547

> <DATABASE_NAME>
foodb

> <SMILES>
CCC=CCC=CCC=CCC=CCCCCCCC(=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/h6-7,9-10,12-13,15-16,27,30H,5,8,11,14,17-26H2,1-4H3/t27-/m1/s1

> <INCHI_KEY>
GOMVPVRDBLLHQC-HHHXNRCGSA-N

> <FORMULA>
C28H50NO7P

> <MOLECULAR_WEIGHT>
543.6729

> <EXACT_MASS>
543.332489471

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
62.446827871997314

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-hydroxy-3-(icosa-8,11,14,17-tetraenoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
1.5233305101949206

> <ALOGPS_LOGS>
-6.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.655609236411614

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8553406136270887

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4040033707844772

> <JCHEM_POLAR_SURFACE_AREA>
105.12000000000002

> <JCHEM_REFRACTIVITY>
165.14409999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.91e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-hydroxy-3-(icosa-8,11,14,17-tetraenoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB027547

> <GENERIC_NAME>
LysoPC(20:4(8Z,11Z,14Z,17Z))

$$$$