Mrv1652305221922432D          

 53 52  0  0  0  0            999 V2000
   27.2091   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882   -6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5881    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1592    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4612    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4947   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882   -5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7802   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026   -4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0657   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3512   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9171   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6368   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9171   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9223   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2078   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3461   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4934   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7789   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0644   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3499   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6355   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9210   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2065   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3474   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4921   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7776   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0631   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1112    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9197   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6342   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6342   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4908   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8737    1.0461    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.4908   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1737   -0.3829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3487    0.4421    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.3487   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2052   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237   -0.3829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3487   -1.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3487   -0.3829    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  1  0  0  0  0
 19 21  1  4  0  0  0
 22 20  2  0  0  0  0
 23 21  1  0  0  0  0
 22 24  1  4  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 39 36  2  0  0  0  0
 40 38  1  0  0  0  0
 43 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 37  1  0  0  0  0
 45  3  1  0  0  0  0
 45  4  1  0  0  0  0
 45  5  1  0  0  0  0
 45 38  1  0  0  0  0
 46 44  2  0  0  0  0
 39 49  1  4  0  0  0
 49 43  1  0  0  0  0
 50 41  1  0  0  0  0
 50 44  1  0  0  0  0
 51 40  1  0  0  0  0
 52 42  1  0  0  0  0
 53 47  2  0  0  0  0
 53 48  1  0  0  0  0
 53 51  1  0  0  0  0
 53 52  1  0  0  0  0
M  CHG  2  45   1  48  -1
M  END
> <DATABASE_ID>
FDB025287

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCCC=CCCCCCCC=COC(COC(=O)CCCCCCCCCC=CCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C44H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-43(42-52-53(47,48)51-40-38-45(3,4)5)41-50-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h17,19-20,22,36,39,43H,6-16,18,21,23-35,37-38,40-42H2,1-5H3

> <INCHI_KEY>
JAVZDEIBGKQDCN-UHFFFAOYSA-N

> <FORMULA>
C44H84NO7P

> <MOLECULAR_WEIGHT>
770.114

> <EXACT_MASS>
769.598540559

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
97.36993613307007

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-{[3-(octadec-11-enoyloxy)-2-(octadeca-1,9-dien-1-yloxy)propyl phosphono]oxy}ethyl)azanium

> <ALOGPS_LOGP>
6.17

> <JCHEM_LOGP>
9.56100236686159

> <ALOGPS_LOGS>
-7.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550787802405306

> <JCHEM_PKA_STRONGEST_BASIC>
-4.757862141823363

> <JCHEM_POLAR_SURFACE_AREA>
94.12000000000002

> <JCHEM_REFRACTIVITY>
236.8408

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.57e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethyl(2-{[3-(octadec-11-enoyloxy)-2-(octadeca-1,9-dien-1-yloxy)propyl phosphono]oxy}ethyl)azanium

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB025287

> <GENERIC_NAME>
PC(18:1(11Z)/P-18:1(9Z))

$$$$