Mrv0541 02251207232D          

 40 39  0  0  1  0            999 V2000
    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
    6.7105   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961   -2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671   -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
    3.1382   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526   -6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671   -6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816   -6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961   -6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105   -6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   -5.1118    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
  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
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 26 40  1  6  0  0  0
M  CHG  2  31  -1  36   1
M  END
> <DATABASE_ID>
FDB027555

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)36-27-29(32)28-38-39(34,35)37-26-25-31(2,3)4/h6-7,9-10,12-13,15-16,18-19,21-22,29,32H,5,8,11,14,17,20,23-28H2,1-4H3/t29-/m1/s1

> <INCHI_KEY>
LSOWKZULVQWMLY-GDLZYMKVSA-N

> <FORMULA>
C30H50NO7P

> <MOLECULAR_WEIGHT>
567.6943

> <EXACT_MASS>
567.332489471

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
63.945797786092335

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-(docosa-4,7,10,13,16,19-hexaenoyloxy)-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
1.688624526861588

> <ALOGPS_LOGS>
-6.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.655609011813215

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8553406136226744

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4040034690239356

> <JCHEM_POLAR_SURFACE_AREA>
105.12000000000002

> <JCHEM_REFRACTIVITY>
176.5793

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.47e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-(docosa-4,7,10,13,16,19-hexaenoyloxy)-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB027555

> <GENERIC_NAME>
LysoPC(22:6(4Z,7Z,10Z,13Z,16Z,19Z))

$$$$