Mrv1652305221922462D          

 55 54  0  0  1  0            999 V2000
  -11.6230   -0.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7879    8.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3935    7.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8987    6.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4841    7.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5393    0.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7042    7.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7867    0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9516    6.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7031    1.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8680    6.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9505    1.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1154    5.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8669    2.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0318    4.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1143    3.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2792    4.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0307    3.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1956    3.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2781    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4430    3.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6091    3.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7740    3.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8565    4.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0214    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3524    4.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4349    3.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5998    3.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7659    3.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9308    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0133    3.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1782    3.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3443    3.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0946    3.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5917    3.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3420    2.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8082    6.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126    6.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5012    2.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3351    4.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2514    3.3310    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9228    3.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6730    3.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1461    6.9829    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0064    2.3171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7566    4.0069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9920    5.2268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2549    6.1312    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1701    3.4758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3505    5.3940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0877    4.4897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204    2.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1713    5.3104    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4175    3.8138    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  2  0  0  0  0
 17 15  2  0  0  0  0
 16 18  1  4  0  0  0
 17 19  1  4  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  2  0  0  0  0
 23 21  2  0  0  0  0
 22 24  1  4  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>
FDB025328

> <DATABASE_NAME>
foodb

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

> <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/t42-/m1/s1

> <INCHI_KEY>
FVXDQWZBHIXIEJ-HUESYALOSA-N

> <FORMULA>
C44H80NO8P

> <MOLECULAR_WEIGHT>
782.0817

> <EXACT_MASS>
781.562155053

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
94.81497783089085

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2,3-bis(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>
238.73549999999997

> <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(octadeca-9,12-dienoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB025328

> <GENERIC_NAME>
PC(18:2(9Z,12Z)/18:2(9Z,12Z))

$$$$