Mrv1652305271900292D          

 52 51  0  0  1  0            999 V2000
   17.9834   -3.3796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6886   -2.9725    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.0958   -3.6779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2814   -2.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3938   -2.5653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0989   -2.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8041   -2.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5093   -2.9725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   21.1021   -3.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1620   -2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2145   -3.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1224   -3.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8369   -2.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5514   -3.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2658   -2.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9804   -3.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6948   -2.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4093   -3.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1238   -2.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8384   -3.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5529   -2.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2674   -3.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9818   -2.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6963   -3.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4108   -2.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1253   -3.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8398   -2.9671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5543   -3.3796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2688   -2.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1523   -2.2894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5666   -2.2304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3033   -4.1066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0166   -4.1949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4427   -4.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1572   -4.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8717   -4.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5862   -4.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3006   -4.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0152   -4.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7297   -4.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4442   -4.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1586   -4.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8732   -4.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5876   -4.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3021   -4.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3021   -5.4325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7282   -4.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0137   -4.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -4.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5847   -4.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8703   -4.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1557   -4.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29  1  1  0  0  0  0
 27 30  1  6  0  0  0
 27 31  1  1  0  0  0
 28 32  1  1  0  0  0
 28 33  1  6  0  0  0
 35 34  1  0  0  0  0
 36 35  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  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 33 45  1  0  0  0  0
 46 45  2  0  0  0  0
 47 34  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
M  CHG  1   8   1
M  END
> <DATABASE_ID>
FDB022570

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@](O)(\C=C\CCCCCCCCCCCCC)[C@]([H])(COP(O)(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/p+1/b34-32+/t39-,40+/m0/s1

> <INCHI_KEY>
LKQLRGMMMAHREN-YJFXYUILSA-O

> <FORMULA>
C41H84N2O6P

> <MOLECULAR_WEIGHT>
732.0892

> <EXACT_MASS>
731.606699942

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
93.65528867110557

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4E)-3-hydroxy-2-octadecanamidooctadec-4-en-1-yl]oxy}[2-(trimethylazaniumyl)ethoxy]phosphinic acid

> <ALOGPS_LOGP>
5.35

> <JCHEM_LOGP>
7.865195070861588

> <ALOGPS_LOGS>
-7.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.49920132064026

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.865155035270682

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0502041460417337

> <JCHEM_POLAR_SURFACE_AREA>
105.09

> <JCHEM_REFRACTIVITY>
224.26560000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.34e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4E)-3-hydroxy-2-octadecanamidooctadec-4-en-1-yl]oxy(2-(trimethylammonio)ethoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022570

> <GENERIC_NAME>
SM(d18:1/18:0)

$$$$