Mrv1652305221922452D          

 61 60  0  0  1  0            999 V2000
   13.7230   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.0163   -2.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6309  -11.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0598  -10.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7578  -12.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.0163   -3.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1520   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.3019   -4.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8664   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.3019   -4.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5809   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5874   -5.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2954   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5874   -6.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0099   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8729   -6.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7243   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8729   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4388   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1585   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1533   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8677   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5822   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2967   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0112   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7256   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4440   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4401   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7295   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1546   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0150   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8690   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3006   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5835   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5861   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2980   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8716   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0124   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1572   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7269   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4427   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4414   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9328  -10.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1078  -10.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2993   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5848   -8.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5848   -7.8592    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   33.7282   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1559   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3453  -11.3506    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   33.7282   -6.6217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1559   -8.6842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0453   -9.9217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8703  -10.7467    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   33.0137   -7.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6953   -9.9217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8703   -9.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8703   -7.4467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8703   -9.9217    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   32.2993   -8.2717    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  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 21  2  0  0  0  0
 29 27  1  0  0  0  0
 28 30  1  4  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
 38 36  1  0  0  0  0
 39 37  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  1  0  0  0  0
 42 40  1  0  0  0  0
 43 41  1  0  0  0  0
 45 44  1  0  0  0  0
 48 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 42  1  0  0  0  0
 50 43  1  0  0  0  0
 51  3  1  0  0  0  0
 51  4  1  0  0  0  0
 51  5  1  0  0  0  0
 51 44  1  0  0  0  0
 52 49  2  0  0  0  0
 53 50  2  0  0  0  0
 56 46  1  0  0  0  0
 56 49  1  0  0  0  0
 57 45  1  0  0  0  0
 58 47  1  0  0  0  0
 48 59  1  1  0  0  0
 59 50  1  0  0  0  0
 60 54  2  0  0  0  0
 60 55  1  0  0  0  0
 60 57  1  0  0  0  0
 60 58  1  0  0  0  0
 48 61  1  1  0  0  0
M  CHG  2  51   1  55  -1
M  END
> <DATABASE_ID>
FDB025314

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C50H98NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h21,28,48H,6-20,22-27,29-47H2,1-5H3/t48-/m1/s1

> <INCHI_KEY>
FOWWMXZTRWYEGK-QSCHNALKSA-N

> <FORMULA>
C50H98NO8P

> <MOLECULAR_WEIGHT>
872.2888

> <EXACT_MASS>
871.703005629

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
158

> <JCHEM_AVERAGE_POLARIZABILITY>
111.01918291346192

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.62

> <JCHEM_LOGP>
12.197561372528254

> <ALOGPS_LOGS>
-7.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.7441593091697225

> <JCHEM_POLAR_SURFACE_AREA>
111.19000000000001

> <JCHEM_REFRACTIVITY>
262.99170000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
49

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB025314

> <GENERIC_NAME>
PC(18:1(9Z)/24:0)

$$$$