Mrv1652305221922422D          

 55 54  0  0  1  0            999 V2000
  -13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1512    9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119    8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408    7.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7388    8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1512    8.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4368    7.9993    0.0000 C   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
   10.4368    7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7223    6.7618    0.0000 C   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
    9.7223    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0078    5.5243    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
    9.0078    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2934    4.2868    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
    7.5789    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8644    4.2868    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
    6.1499    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2816    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4355    4.2868    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
    4.7210    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8526    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0065    4.2868    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
    3.2921    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4237    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9138    7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0888    7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    4.6993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7092    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3263    8.1908    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7092    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737    6.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487    7.5868    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9948    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237    6.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487    5.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487    6.7618    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    5.1118    0.0000 H   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  2  0  0  0  0
 19 17  1  0  0  0  0
 18 20  1  4  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  2  0  0  0  0
 24 22  1  0  0  0  0
 23 25  1  4  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 38  1  0  0  0  0
 42 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 36  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 43  2  0  0  0  0
 47 44  2  0  0  0  0
 50 40  1  0  0  0  0
 50 43  1  0  0  0  0
 51 39  1  0  0  0  0
 52 41  1  0  0  0  0
 42 53  1  1  0  0  0
 53 44  1  0  0  0  0
 54 48  2  0  0  0  0
 54 49  1  0  0  0  0
 54 51  1  0  0  0  0
 54 52  1  0  0  0  0
 42 55  1  1  0  0  0
M  CHG  2  45   1  49  -1
M  END
> <DATABASE_ID>
FDB025262

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h16,18,21,23,42H,6-15,17,19-20,22,24-41H2,1-5H3/t42-/m1/s1

> <INCHI_KEY>
FOECFSINPHCSNE-HUESYALOSA-N

> <FORMULA>
C44H84NO8P

> <MOLECULAR_WEIGHT>
786.1134

> <EXACT_MASS>
785.593455181

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
97.10152922281617

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-3-(octadec-11-enoyloxy)-2-(octadec-9-enoyloxy)propyl phosphono]oxy}ethyl)azanium

> <ALOGPS_LOGP>
5.77

> <JCHEM_LOGP>
9.168227725861586

> <ALOGPS_LOGS>
-7.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169722

> <JCHEM_POLAR_SURFACE_AREA>
111.19000000000001

> <JCHEM_REFRACTIVITY>
236.5023

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.22e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethyl(2-{[(2R)-3-(octadec-11-enoyloxy)-2-(octadec-9-enoyloxy)propyl phosphono]oxy}ethyl)azanium

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB025262

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

$$$$