Mrv0541 02241200322D          

 50 49  0  0  1  0            999 V2000
   15.7562   -3.2603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4614   -2.8532    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.8685   -3.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0543   -2.1480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1665   -2.4461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8717   -2.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5769   -2.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2821   -2.8532    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   18.8749   -3.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9347   -2.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9873   -3.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8957   -3.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6102   -2.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3247   -3.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0391   -2.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7536   -3.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4681   -2.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1825   -3.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8970   -2.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6115   -3.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3259   -2.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0404   -3.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7549   -2.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4693   -3.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1838   -2.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8983   -3.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6128   -2.8478    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3273   -3.2603    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0417   -2.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9253   -2.1701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3396   -2.1112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0762   -3.9871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7895   -4.0755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3580   -4.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0725   -4.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7870   -4.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5014   -4.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2159   -4.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9304   -4.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6448   -4.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3593   -4.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0738   -4.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7883   -4.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5027   -4.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2172   -4.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9317   -4.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6461   -4.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3606   -4.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0751   -4.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0751   -5.3130    0.0000 O   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
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 29  1  1  0  0  0  0
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 27 31  1  1  0  0  0
 28 32  1  1  0  0  0
 28 33  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
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 41 42  1  0  0  0  0
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 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
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 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 33  1  0  0  0  0
 49 50  2  0  0  0  0
M  CHG  1   8   1
M  END
> <DATABASE_ID>
FDB027352

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H79N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/p+1/b32-30+/t37-,38+/m0/s1

> <INCHI_KEY>
RWKUXQNLWDTSLO-GWQJGLRPSA-O

> <FORMULA>
C39H80N2O6P

> <MOLECULAR_WEIGHT>
704.0361

> <EXACT_MASS>
703.575399814

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
88.92339875306465

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.95

> <JCHEM_LOGP>
8.065401836195077

> <ALOGPS_LOGS>
-7.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.499201320641198

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8709150288593719

> <JCHEM_PKA_STRONGEST_BASIC>
0.011796153944246268

> <JCHEM_POLAR_SURFACE_AREA>
105.09

> <JCHEM_REFRACTIVITY>
215.06360000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.29e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB027352

> <GENERIC_NAME>
SM(d18:1/16:0)

$$$$