Mrv1652303302020142D          

 55 54  0  0  1  0            999 V2000
   22.7806  -10.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0753  -10.4104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.3702  -10.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4857  -10.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6650  -10.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0753  -11.2247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1909  -10.0033    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.5981  -10.7085    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   23.7838   -9.2981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8961   -9.5961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6012  -10.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3064   -9.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0116  -10.0033    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   26.6044  -10.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6642   -9.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7168  -10.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8044  -10.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5189   -9.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2334  -10.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9479   -9.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6623  -10.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3769   -9.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0913   -9.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8058  -10.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5203   -9.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2347   -9.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9492  -10.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6637   -9.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3782  -10.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0927   -9.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8071  -10.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5216   -9.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2361  -10.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9505   -9.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9505   -9.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2148  -11.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9292  -11.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6437  -11.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3582  -11.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0726  -11.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7872  -11.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5016  -11.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2161  -11.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9306  -11.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6451  -11.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3595  -11.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0740  -11.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7885  -11.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5030  -11.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2175  -11.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9319  -11.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6464  -11.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3609  -11.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3609  -12.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8743  -10.9313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  6  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  2  0  0  0  0
  5 34  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  2  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  2  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  2  0  0  0  0
  6 53  1  0  0  0  0
  2 55  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
FDB030223

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C44H80NO8P/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/h14-17,20-23,42H,6-13,18-19,24-41H2,1-5H3/b16-14-,17-15-,22-20-,23-21-/t42-/m1/s1

> <INCHI_KEY>
FVXDQWZBHIXIEJ-LNDKUQBDSA-N

> <FORMULA>
C44H80NO8P

> <MOLECULAR_WEIGHT>
782.0817

> <EXACT_MASS>
781.562155053

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
93.57663116135859

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.68

> <JCHEM_LOGP>
8.444384412528256

> <ALOGPS_LOGS>
-7.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169755

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
238.7355000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.16e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB030223

> <GENERIC_NAME>
1-18:2-2-18:2-sn-glycerol-3-phosphocholine

$$$$