Mrv0541 02251207152D          

 38 37  0  0  1  0            999 V2000
    6.7105    3.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    3.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    2.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816    1.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816    1.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    0.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671   -0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526   -0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526   -1.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539   -5.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974   -3.8743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9974   -3.0493    0.0000 O   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
   12.4263   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408   -4.2868    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.7283   -5.0013    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.5533   -3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552   -4.6993    0.0000 O   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
   15.2842   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987   -4.2868    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.7131   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4112   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5862   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829   -3.4618    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  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
 24 38  1  6  0  0  0
M  CHG  2  29  -1  34   1
M  END
> <DATABASE_ID>
FDB027544

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H52NO7P/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/h12-13,15-16,18-19,27,30H,5-11,14,17,20-26H2,1-4H3/t27-/m1/s1

> <INCHI_KEY>
YHGXYYIGHBPDMX-HHHXNRCGSA-N

> <FORMULA>
C28H52NO7P

> <MOLECULAR_WEIGHT>
545.6887

> <EXACT_MASS>
545.348139535

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
63.15491185066338

> <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-trienoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
1.8852521668615865

> <ALOGPS_LOGS>
-6.50

> <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>
164.02749999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.88e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB027544

> <GENERIC_NAME>
LysoPC(20:3(5Z,8Z,11Z))

$$$$