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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:49:00 UTC

Update Date

2022-03-07 02:53:18 UTC

HMDB ID

HMDB0032293

Secondary Accession Numbers

HMDB32293

Metabolite Identification

Common Name

N-Gluconyl ethanolamine

Description

N-Gluconyl ethanolamine belongs to the class of organic compounds known as n-acylethanolamines. N-acylethanolamines are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of ethanolamine. N-Gluconyl ethanolamine is a roasted tasting compound. Based on a literature review very few articles have been published on N-Gluconyl ethanolamine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0032293
     RDKit          3D
N-Gluconyl ethanolamine
 33 32  0  0  0  0  0  0  0  0999 V2000
    1.3583    0.9579    1.6306 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338   -0.0056    0.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6460   -0.2842    0.1827 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7931    0.5436    0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969    0.1011   -0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6243    0.1670   -1.7512 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2043   -0.8214    0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3912   -1.8654   -0.2118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8960    0.1259    0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5357    0.6402   -1.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1532   -0.6937   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8065   -1.7099   -0.9281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2591    0.0899   -0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3148   -0.8230   -0.8681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8170    1.1766    0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9076    2.1584    0.5364 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6944   -1.0907   -0.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0755    0.5856    1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5776    1.5998    0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207   -0.9187   -0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8015    0.8612   -0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1573    1.0309   -1.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1148   -1.1638    1.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6231   -2.6899    0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9903    0.8975    0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3173   -0.1142   -1.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506   -1.1960    0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600   -2.5053   -0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8932    0.5237   -1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6493   -1.0900    0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2941    0.7774    1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6439    1.6572   -0.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2946    3.0778    0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 15 32  1  0
 16 33  1  0
M  END


  Mrv0541 02241221472D          

 16 15  0  0  1  0            999 V2000
    8.5224   -4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802   -3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032293

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCNC(=O)C(O)C(O)C(O)C(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C8H17NO7/c10-2-1-9-8(16)7(15)6(14)5(13)4(12)3-11/h4-7,10-15H,1-3H2,(H,9,16)

> <INCHI_KEY>
DTMUKVUZNZJFNO-UHFFFAOYSA-N

> <FORMULA>
C8H17NO7

> <MOLECULAR_WEIGHT>
239.2231

> <EXACT_MASS>
239.100501903

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
22.480993691791216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4,5,6-pentahydroxy-N-(2-hydroxyethyl)hexanamide

> <ALOGPS_LOGP>
-2.66

> <JCHEM_LOGP>
-4.683112870666666

> <ALOGPS_LOGS>
-0.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.97282506829793

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.996121015566528

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5436573908072138

> <JCHEM_POLAR_SURFACE_AREA>
150.48

> <JCHEM_REFRACTIVITY>
51.282199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,4,5,6-pentahydroxy-N-(2-hydroxyethyl)hexanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032293
     RDKit          3D
N-Gluconyl ethanolamine
 33 32  0  0  0  0  0  0  0  0999 V2000
    1.3583    0.9579    1.6306 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338   -0.0056    0.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6460   -0.2842    0.1827 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7931    0.5436    0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969    0.1011   -0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6243    0.1670   -1.7512 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2043   -0.8214    0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3912   -1.8654   -0.2118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8960    0.1259    0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5357    0.6402   -1.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1532   -0.6937   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8065   -1.7099   -0.9281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2591    0.0899   -0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3148   -0.8230   -0.8681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8170    1.1766    0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9076    2.1584    0.5364 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6944   -1.0907   -0.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0755    0.5856    1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5776    1.5998    0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207   -0.9187   -0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8015    0.8612   -0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1573    1.0309   -1.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1148   -1.1638    1.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6231   -2.6899    0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9903    0.8975    0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3173   -0.1142   -1.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506   -1.1960    0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600   -2.5053   -0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8932    0.5237   -1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6493   -1.0900    0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2941    0.7774    1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6439    1.6572   -0.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2946    3.0778    0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 15 32  1  0
 16 33  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      15.908  -7.645   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      15.908  -6.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.575  -5.335   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      14.575  -3.795   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      13.241  -6.105   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      13.241  -7.645   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      11.907  -5.335   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      10.574  -6.105   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.240  -5.335   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.906  -6.105   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      17.242  -5.335   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      17.242  -3.795   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      18.576  -6.105   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      18.576  -7.645   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      19.909  -5.335   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      21.243  -6.105   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    2   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0032293
HETATM    1  O1  UNL     1       1.358   0.958   1.631  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.434  -0.006   0.851  1.00  0.00           C  
HETATM    3  N1  UNL     1       2.646  -0.284   0.183  1.00  0.00           N  
HETATM    4  C2  UNL     1       3.793   0.544   0.402  1.00  0.00           C  
HETATM    5  C3  UNL     1       4.997   0.101  -0.391  1.00  0.00           C  
HETATM    6  O2  UNL     1       4.624   0.167  -1.751  1.00  0.00           O  
HETATM    7  C4  UNL     1       0.204  -0.821   0.672  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.391  -1.865  -0.212  1.00  0.00           O  
HETATM    9  C5  UNL     1      -0.896   0.126   0.185  1.00  0.00           C  
HETATM   10  O4  UNL     1      -0.536   0.640  -1.040  1.00  0.00           O  
HETATM   11  C6  UNL     1      -2.153  -0.694  -0.007  1.00  0.00           C  
HETATM   12  O5  UNL     1      -1.806  -1.710  -0.928  1.00  0.00           O  
HETATM   13  C7  UNL     1      -3.259   0.090  -0.646  1.00  0.00           C  
HETATM   14  O6  UNL     1      -4.315  -0.823  -0.868  1.00  0.00           O  
HETATM   15  C8  UNL     1      -3.817   1.177   0.224  1.00  0.00           C  
HETATM   16  O7  UNL     1      -2.908   2.158   0.536  1.00  0.00           O  
HETATM   17  H1  UNL     1       2.694  -1.091  -0.464  1.00  0.00           H  
HETATM   18  H2  UNL     1       4.075   0.586   1.490  1.00  0.00           H  
HETATM   19  H3  UNL     1       3.578   1.600   0.078  1.00  0.00           H  
HETATM   20  H4  UNL     1       5.321  -0.919  -0.160  1.00  0.00           H  
HETATM   21  H5  UNL     1       5.801   0.861  -0.190  1.00  0.00           H  
HETATM   22  H6  UNL     1       4.157   1.031  -1.885  1.00  0.00           H  
HETATM   23  H7  UNL     1      -0.115  -1.164   1.678  1.00  0.00           H  
HETATM   24  H8  UNL     1       0.623  -2.690   0.288  1.00  0.00           H  
HETATM   25  H9  UNL     1      -0.990   0.898   0.967  1.00  0.00           H  
HETATM   26  H10 UNL     1      -0.317  -0.114  -1.644  1.00  0.00           H  
HETATM   27  H11 UNL     1      -2.451  -1.196   0.936  1.00  0.00           H  
HETATM   28  H12 UNL     1      -2.360  -2.505  -0.814  1.00  0.00           H  
HETATM   29  H13 UNL     1      -2.893   0.524  -1.575  1.00  0.00           H  
HETATM   30  H14 UNL     1      -4.649  -1.090   0.024  1.00  0.00           H  
HETATM   31  H15 UNL     1      -4.294   0.777   1.151  1.00  0.00           H  
HETATM   32  H16 UNL     1      -4.644   1.657  -0.346  1.00  0.00           H  
HETATM   33  H17 UNL     1      -3.295   3.078   0.467  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    7
CONECT    3    4   17
CONECT    4    5   18   19
CONECT    5    6   20   21
CONECT    6   22
CONECT    7    8    9   23
CONECT    8   24
CONECT    9   10   11   25
CONECT   10   26
CONECT   11   12   13   27
CONECT   12   28
CONECT   13   14   15   29
CONECT   14   30
CONECT   15   16   31   32
CONECT   16   33
END

HMDB0032293
     RDKit          3D
N-Gluconyl ethanolamine
 33 32  0  0  0  0  0  0  0  0999 V2000
    1.3583    0.9579    1.6306 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338   -0.0056    0.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6460   -0.2842    0.1827 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7931    0.5436    0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969    0.1011   -0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6243    0.1670   -1.7512 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2043   -0.8214    0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3912   -1.8654   -0.2118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8960    0.1259    0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5357    0.6402   -1.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1532   -0.6937   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8065   -1.7099   -0.9281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2591    0.0899   -0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3148   -0.8230   -0.8681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8170    1.1766    0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9076    2.1584    0.5364 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6944   -1.0907   -0.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0755    0.5856    1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5776    1.5998    0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207   -0.9187   -0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8015    0.8612   -0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1573    1.0309   -1.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1148   -1.1638    1.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6231   -2.6899    0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9903    0.8975    0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3173   -0.1142   -1.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506   -1.1960    0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600   -2.5053   -0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8932    0.5237   -1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6493   -1.0900    0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2941    0.7774    1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6439    1.6572   -0.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2946    3.0778    0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 15 32  1  0
 16 33  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Gluconic acid ethanolamine	HMDB
N-(2-Hydroxyethyl) gluconamide	HMDB
N-(2-Hydroxyethyl) hexonamide	HMDB
2,3,4,5,6-Pentahydroxy-N-(2-hydroxyethyl)hexanimidate	Generator

Chemical Formula

C₈H₁₇NO₇

Average Molecular Weight

239.2231

Monoisotopic Molecular Weight

239.100501903

IUPAC Name

2,3,4,5,6-pentahydroxy-N-(2-hydroxyethyl)hexanamide

Traditional Name

2,3,4,5,6-pentahydroxy-N-(2-hydroxyethyl)hexanamide

CAS Registry Number

686298-93-1

SMILES

OCCNC(=O)C(O)C(O)C(O)C(O)CO

InChI Identifier

InChI=1S/C8H17NO7/c10-2-1-9-8(16)7(15)6(14)5(13)4(12)3-11/h4-7,10-15H,1-3H2,(H,9,16)

InChI Key

DTMUKVUZNZJFNO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acylethanolamines. N-acylethanolamines are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of ethanolamine.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

N-acylethanolamines

Alternative Parents

Substituents

N-acylethanolamine
Fatty amide
Monosaccharide
N-acyl-amine
Fatty acyl
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid derivative
Polyol
Primary alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Alcohol
Organic oxygen compound
Carbonyl group
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Organoleptic effect

Odor

roasted

Disposition

Biological location

Cell membrane (HMDB: HMDB0032293)

Cellular substructure

Source

Endogenous

Endogenous (HMDB: HMDB0032293)

Exogenous

Food

Food (HMDB: HMDB0032293)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0032293)

Role

Biological role

Energy source (HMDB: HMDB0032293)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032293)

Emulsifier (HMDB: HMDB0032293)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	105 g/L	ALOGPS
logP	-2.7	ALOGPS
logP	-4.7	ChemAxon
logS	-0.36	ALOGPS
pKa (Strongest Acidic)	12	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	150.48 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	51.28 m³·mol⁻¹	ChemAxon
Polarizability	22.48 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	152.494	31661259
DarkChem	[M-H]-	147.902	31661259
DeepCCS	[M+H]+	147.086	30932474
DeepCCS	[M-H]-	144.728	30932474
DeepCCS	[M-2H]-	179.207	30932474
DeepCCS	[M+Na]+	154.656	30932474
AllCCS	[M+H]+	151.7	32859911
AllCCS	[M+H-H2O]+	148.4	32859911
AllCCS	[M+NH4]+	154.8	32859911
AllCCS	[M+Na]+	155.7	32859911
AllCCS	[M-H]-	149.5	32859911
AllCCS	[M+Na-2H]-	150.0	32859911
AllCCS	[M+HCOO]-	150.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Gluconyl ethanolamine	OCCNC(=O)C(O)C(O)C(O)C(O)CO	3561.6	Standard polar	33892256
N-Gluconyl ethanolamine	OCCNC(=O)C(O)C(O)C(O)C(O)CO	2270.1	Standard non polar	33892256
N-Gluconyl ethanolamine	OCCNC(=O)C(O)C(O)C(O)C(O)CO	2371.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Gluconyl ethanolamine,1TMS,isomer #1	C[Si](C)(C)OCCNC(=O)C(O)C(O)C(O)C(O)CO	2310.5	Semi standard non polar	33892256
N-Gluconyl ethanolamine,1TMS,isomer #2	C[Si](C)(C)OC(C(=O)NCCO)C(O)C(O)C(O)CO	2270.6	Semi standard non polar	33892256
N-Gluconyl ethanolamine,1TMS,isomer #3	C[Si](C)(C)OC(C(O)C(=O)NCCO)C(O)C(O)CO	2297.0	Semi standard non polar	33892256
N-Gluconyl ethanolamine,1TMS,isomer #4	C[Si](C)(C)OC(C(O)CO)C(O)C(O)C(=O)NCCO	2317.7	Semi standard non polar	33892256
N-Gluconyl ethanolamine,1TMS,isomer #5	C[Si](C)(C)OC(CO)C(O)C(O)C(O)C(=O)NCCO	2354.3	Semi standard non polar	33892256
N-Gluconyl ethanolamine,1TMS,isomer #6	C[Si](C)(C)OCC(O)C(O)C(O)C(O)C(=O)NCCO	2325.8	Semi standard non polar	33892256
N-Gluconyl ethanolamine,1TMS,isomer #7	C[Si](C)(C)N(CCO)C(=O)C(O)C(O)C(O)C(O)CO	2313.4	Semi standard non polar	33892256
N-Gluconyl ethanolamine,2TMS,isomer #1	C[Si](C)(C)OCCNC(=O)C(O[Si](C)(C)C)C(O)C(O)C(O)CO	2337.1	Semi standard non polar	33892256
N-Gluconyl ethanolamine,2TMS,isomer #10	C[Si](C)(C)OCC(O)C(O)C(O)C(O[Si](C)(C)C)C(=O)NCCO	2348.0	Semi standard non polar	33892256
N-Gluconyl ethanolamine,2TMS,isomer #11	C[Si](C)(C)OC(C(=O)N(CCO)[Si](C)(C)C)C(O)C(O)C(O)CO	2350.1	Semi standard non polar	33892256
N-Gluconyl ethanolamine,2TMS,isomer #12	C[Si](C)(C)OC(C(O)CO)C(O[Si](C)(C)C)C(O)C(=O)NCCO	2336.8	Semi standard non polar	33892256
N-Gluconyl ethanolamine,2TMS,isomer #13	C[Si](C)(C)OC(CO)C(O)C(O[Si](C)(C)C)C(O)C(=O)NCCO	2360.8	Semi standard non polar	33892256
N-Gluconyl ethanolamine,2TMS,isomer #14	C[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C)C(O)C(=O)NCCO	2362.8	Semi standard non polar	33892256
N-Gluconyl ethanolamine,2TMS,isomer #15	C[Si](C)(C)OC(C(O)C(=O)N(CCO)[Si](C)(C)C)C(O)C(O)CO	2333.6	Semi standard non polar	33892256
N-Gluconyl ethanolamine,2TMS,isomer #16	C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(O)C(O)C(=O)NCCO	2375.8	Semi standard non polar	33892256
N-Gluconyl ethanolamine,2TMS,isomer #17	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O)C(O)C(=O)NCCO	2375.5	Semi standard non polar	33892256
N-Gluconyl ethanolamine,2TMS,isomer #18	C[Si](C)(C)OC(C(O)CO)C(O)C(O)C(=O)N(CCO)[Si](C)(C)C	2342.2	Semi standard non polar	33892256
N-Gluconyl ethanolamine,2TMS,isomer #19	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O)C(O)C(=O)NCCO	2394.4	Semi standard non polar	33892256
N-Gluconyl ethanolamine,2TMS,isomer #2	C[Si](C)(C)OCCNC(=O)C(O)C(O[Si](C)(C)C)C(O)C(O)CO	2342.0	Semi standard non polar	33892256
N-Gluconyl ethanolamine,2TMS,isomer #20	C[Si](C)(C)OC(CO)C(O)C(O)C(O)C(=O)N(CCO)[Si](C)(C)C	2363.7	Semi standard non polar	33892256
N-Gluconyl ethanolamine,2TMS,isomer #21	C[Si](C)(C)OCC(O)C(O)C(O)C(O)C(=O)N(CCO)[Si](C)(C)C	2372.2	Semi standard non polar	33892256
N-Gluconyl ethanolamine,2TMS,isomer #3	C[Si](C)(C)OCCNC(=O)C(O)C(O)C(O[Si](C)(C)C)C(O)CO	2347.6	Semi standard non polar	33892256
N-Gluconyl ethanolamine,2TMS,isomer #4	C[Si](C)(C)OCCNC(=O)C(O)C(O)C(O)C(CO)O[Si](C)(C)C	2389.7	Semi standard non polar	33892256
N-Gluconyl ethanolamine,2TMS,isomer #5	C[Si](C)(C)OCCNC(=O)C(O)C(O)C(O)C(O)CO[Si](C)(C)C	2380.8	Semi standard non polar	33892256
N-Gluconyl ethanolamine,2TMS,isomer #6	C[Si](C)(C)OCCN(C(=O)C(O)C(O)C(O)C(O)CO)[Si](C)(C)C	2391.3	Semi standard non polar	33892256
N-Gluconyl ethanolamine,2TMS,isomer #7	C[Si](C)(C)OC(C(=O)NCCO)C(O[Si](C)(C)C)C(O)C(O)CO	2326.0	Semi standard non polar	33892256
N-Gluconyl ethanolamine,2TMS,isomer #8	C[Si](C)(C)OC(C(=O)NCCO)C(O)C(O[Si](C)(C)C)C(O)CO	2321.0	Semi standard non polar	33892256
N-Gluconyl ethanolamine,2TMS,isomer #9	C[Si](C)(C)OC(CO)C(O)C(O)C(O[Si](C)(C)C)C(=O)NCCO	2338.5	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TMS,isomer #1	C[Si](C)(C)OCCNC(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O)CO	2295.6	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TMS,isomer #10	C[Si](C)(C)OCCNC(=O)C(O)C(O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	2349.0	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TMS,isomer #11	C[Si](C)(C)OCCNC(=O)C(O)C(O)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C	2359.5	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TMS,isomer #12	C[Si](C)(C)OCCN(C(=O)C(O)C(O)C(O[Si](C)(C)C)C(O)CO)[Si](C)(C)C	2383.2	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TMS,isomer #13	C[Si](C)(C)OCCNC(=O)C(O)C(O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C	2367.3	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TMS,isomer #14	C[Si](C)(C)OCCN(C(=O)C(O)C(O)C(O)C(CO)O[Si](C)(C)C)[Si](C)(C)C	2404.1	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TMS,isomer #15	C[Si](C)(C)OCCN(C(=O)C(O)C(O)C(O)C(O)CO[Si](C)(C)C)[Si](C)(C)C	2404.3	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TMS,isomer #16	C[Si](C)(C)OC(C(=O)NCCO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO	2327.6	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TMS,isomer #17	C[Si](C)(C)OC(CO)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NCCO	2339.0	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TMS,isomer #18	C[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NCCO	2335.0	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TMS,isomer #19	C[Si](C)(C)OC(C(=O)N(CCO)[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O)CO	2330.0	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TMS,isomer #2	C[Si](C)(C)OCCNC(=O)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O)CO	2305.9	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TMS,isomer #20	C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(=O)NCCO	2339.3	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TMS,isomer #21	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(=O)NCCO	2347.9	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TMS,isomer #22	C[Si](C)(C)OC(C(=O)N(CCO)[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O)CO	2331.5	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TMS,isomer #23	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O)C(O[Si](C)(C)C)C(=O)NCCO	2356.0	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TMS,isomer #24	C[Si](C)(C)OC(CO)C(O)C(O)C(O[Si](C)(C)C)C(=O)N(CCO)[Si](C)(C)C	2366.5	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TMS,isomer #25	C[Si](C)(C)OCC(O)C(O)C(O)C(O[Si](C)(C)C)C(=O)N(CCO)[Si](C)(C)C	2341.8	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TMS,isomer #26	C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=O)NCCO	2376.2	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TMS,isomer #27	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=O)NCCO	2376.0	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TMS,isomer #28	C[Si](C)(C)OC(C(O)CO)C(O[Si](C)(C)C)C(O)C(=O)N(CCO)[Si](C)(C)C	2340.5	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TMS,isomer #29	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O)C(=O)NCCO	2395.1	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TMS,isomer #3	C[Si](C)(C)OCCNC(=O)C(O[Si](C)(C)C)C(O)C(O)C(CO)O[Si](C)(C)C	2344.0	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TMS,isomer #30	C[Si](C)(C)OC(CO)C(O)C(O[Si](C)(C)C)C(O)C(=O)N(CCO)[Si](C)(C)C	2374.0	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TMS,isomer #31	C[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C)C(O)C(=O)N(CCO)[Si](C)(C)C	2376.2	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TMS,isomer #32	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O)C(=O)NCCO	2405.1	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TMS,isomer #33	C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(O)C(O)C(=O)N(CCO)[Si](C)(C)C	2366.8	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TMS,isomer #34	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O)C(O)C(=O)N(CCO)[Si](C)(C)C	2379.2	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TMS,isomer #35	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O)C(O)C(=O)N(CCO)[Si](C)(C)C	2373.2	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TMS,isomer #4	C[Si](C)(C)OCCNC(=O)C(O[Si](C)(C)C)C(O)C(O)C(O)CO[Si](C)(C)C	2325.2	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TMS,isomer #5	C[Si](C)(C)OCCN(C(=O)C(O[Si](C)(C)C)C(O)C(O)C(O)CO)[Si](C)(C)C	2380.2	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TMS,isomer #6	C[Si](C)(C)OCCNC(=O)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO	2316.3	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TMS,isomer #7	C[Si](C)(C)OCCNC(=O)C(O)C(O[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C	2353.9	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TMS,isomer #8	C[Si](C)(C)OCCNC(=O)C(O)C(O[Si](C)(C)C)C(O)C(O)CO[Si](C)(C)C	2336.9	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TMS,isomer #9	C[Si](C)(C)OCCN(C(=O)C(O)C(O[Si](C)(C)C)C(O)C(O)CO)[Si](C)(C)C	2368.8	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TMS,isomer #1	C[Si](C)(C)OCCNC(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO	2233.8	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TMS,isomer #10	C[Si](C)(C)OCCN(C(=O)C(O[Si](C)(C)C)C(O)C(O)C(O)CO[Si](C)(C)C)[Si](C)(C)C	2363.6	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TMS,isomer #11	C[Si](C)(C)OCCNC(=O)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	2263.7	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TMS,isomer #12	C[Si](C)(C)OCCNC(=O)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C	2273.1	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TMS,isomer #13	C[Si](C)(C)OCCN(C(=O)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO)[Si](C)(C)C	2359.0	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TMS,isomer #14	C[Si](C)(C)OCCNC(=O)C(O)C(O[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C	2298.0	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TMS,isomer #15	C[Si](C)(C)OCCN(C(=O)C(O)C(O[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C)[Si](C)(C)C	2399.1	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TMS,isomer #16	C[Si](C)(C)OCCN(C(=O)C(O)C(O[Si](C)(C)C)C(O)C(O)CO[Si](C)(C)C)[Si](C)(C)C	2395.6	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TMS,isomer #17	C[Si](C)(C)OCCNC(=O)C(O)C(O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	2299.4	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TMS,isomer #18	C[Si](C)(C)OCCN(C(=O)C(O)C(O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)[Si](C)(C)C	2387.6	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TMS,isomer #19	C[Si](C)(C)OCCN(C(=O)C(O)C(O)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C)[Si](C)(C)C	2403.2	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TMS,isomer #2	C[Si](C)(C)OCCNC(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C	2274.2	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TMS,isomer #20	C[Si](C)(C)OCCN(C(=O)C(O)C(O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2398.2	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TMS,isomer #21	C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NCCO	2296.0	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TMS,isomer #22	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NCCO	2290.0	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TMS,isomer #23	C[Si](C)(C)OC(C(=O)N(CCO)[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO	2318.7	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TMS,isomer #24	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NCCO	2301.6	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TMS,isomer #25	C[Si](C)(C)OC(CO)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(CCO)[Si](C)(C)C	2351.7	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TMS,isomer #26	C[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(CCO)[Si](C)(C)C	2349.3	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TMS,isomer #27	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(=O)NCCO	2307.2	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TMS,isomer #28	C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(=O)N(CCO)[Si](C)(C)C	2352.5	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TMS,isomer #29	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(=O)N(CCO)[Si](C)(C)C	2366.6	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TMS,isomer #3	C[Si](C)(C)OCCNC(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O)CO[Si](C)(C)C	2257.0	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TMS,isomer #30	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O)C(O[Si](C)(C)C)C(=O)N(CCO)[Si](C)(C)C	2362.6	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TMS,isomer #31	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=O)NCCO	2325.2	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TMS,isomer #32	C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=O)N(CCO)[Si](C)(C)C	2347.2	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TMS,isomer #33	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=O)N(CCO)[Si](C)(C)C	2351.2	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TMS,isomer #34	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O)C(=O)N(CCO)[Si](C)(C)C	2375.0	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TMS,isomer #35	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O)C(=O)N(CCO)[Si](C)(C)C	2366.1	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TMS,isomer #4	C[Si](C)(C)OCCN(C(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O)CO)[Si](C)(C)C	2326.7	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TMS,isomer #5	C[Si](C)(C)OCCNC(=O)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	2279.1	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TMS,isomer #6	C[Si](C)(C)OCCNC(=O)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C	2300.3	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TMS,isomer #7	C[Si](C)(C)OCCN(C(=O)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O)CO)[Si](C)(C)C	2369.1	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TMS,isomer #8	C[Si](C)(C)OCCNC(=O)C(O[Si](C)(C)C)C(O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C	2299.2	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TMS,isomer #9	C[Si](C)(C)OCCN(C(=O)C(O[Si](C)(C)C)C(O)C(O)C(CO)O[Si](C)(C)C)[Si](C)(C)C	2397.2	Semi standard non polar	33892256
N-Gluconyl ethanolamine,5TMS,isomer #1	C[Si](C)(C)OCCNC(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	2227.2	Semi standard non polar	33892256
N-Gluconyl ethanolamine,5TMS,isomer #10	C[Si](C)(C)OCCN(C(=O)C(O[Si](C)(C)C)C(O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2337.1	Semi standard non polar	33892256
N-Gluconyl ethanolamine,5TMS,isomer #11	C[Si](C)(C)OCCNC(=O)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	2244.0	Semi standard non polar	33892256
N-Gluconyl ethanolamine,5TMS,isomer #12	C[Si](C)(C)OCCN(C(=O)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)[Si](C)(C)C	2320.1	Semi standard non polar	33892256
N-Gluconyl ethanolamine,5TMS,isomer #13	C[Si](C)(C)OCCN(C(=O)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C)[Si](C)(C)C	2308.1	Semi standard non polar	33892256
N-Gluconyl ethanolamine,5TMS,isomer #14	C[Si](C)(C)OCCN(C(=O)C(O)C(O[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2346.7	Semi standard non polar	33892256
N-Gluconyl ethanolamine,5TMS,isomer #15	C[Si](C)(C)OCCN(C(=O)C(O)C(O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2347.2	Semi standard non polar	33892256
N-Gluconyl ethanolamine,5TMS,isomer #16	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NCCO	2266.9	Semi standard non polar	33892256
N-Gluconyl ethanolamine,5TMS,isomer #17	C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(CCO)[Si](C)(C)C	2304.6	Semi standard non polar	33892256
N-Gluconyl ethanolamine,5TMS,isomer #18	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(CCO)[Si](C)(C)C	2297.5	Semi standard non polar	33892256
N-Gluconyl ethanolamine,5TMS,isomer #19	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(CCO)[Si](C)(C)C	2309.1	Semi standard non polar	33892256
N-Gluconyl ethanolamine,5TMS,isomer #2	C[Si](C)(C)OCCNC(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C	2218.5	Semi standard non polar	33892256
N-Gluconyl ethanolamine,5TMS,isomer #20	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(=O)N(CCO)[Si](C)(C)C	2309.5	Semi standard non polar	33892256
N-Gluconyl ethanolamine,5TMS,isomer #21	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=O)N(CCO)[Si](C)(C)C	2319.1	Semi standard non polar	33892256
N-Gluconyl ethanolamine,5TMS,isomer #3	C[Si](C)(C)OCCN(C(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO)[Si](C)(C)C	2314.9	Semi standard non polar	33892256
N-Gluconyl ethanolamine,5TMS,isomer #4	C[Si](C)(C)OCCNC(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C	2234.0	Semi standard non polar	33892256
N-Gluconyl ethanolamine,5TMS,isomer #5	C[Si](C)(C)OCCN(C(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C)[Si](C)(C)C	2339.3	Semi standard non polar	33892256
N-Gluconyl ethanolamine,5TMS,isomer #6	C[Si](C)(C)OCCN(C(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O)CO[Si](C)(C)C)[Si](C)(C)C	2318.9	Semi standard non polar	33892256
N-Gluconyl ethanolamine,5TMS,isomer #7	C[Si](C)(C)OCCNC(=O)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	2253.3	Semi standard non polar	33892256
N-Gluconyl ethanolamine,5TMS,isomer #8	C[Si](C)(C)OCCN(C(=O)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)[Si](C)(C)C	2315.5	Semi standard non polar	33892256
N-Gluconyl ethanolamine,5TMS,isomer #9	C[Si](C)(C)OCCN(C(=O)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C)[Si](C)(C)C	2331.8	Semi standard non polar	33892256
N-Gluconyl ethanolamine,6TMS,isomer #1	C[Si](C)(C)OCCNC(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	2246.2	Semi standard non polar	33892256
N-Gluconyl ethanolamine,6TMS,isomer #2	C[Si](C)(C)OCCN(C(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)[Si](C)(C)C	2281.3	Semi standard non polar	33892256
N-Gluconyl ethanolamine,6TMS,isomer #3	C[Si](C)(C)OCCN(C(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C)[Si](C)(C)C	2274.4	Semi standard non polar	33892256
N-Gluconyl ethanolamine,6TMS,isomer #4	C[Si](C)(C)OCCN(C(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2287.2	Semi standard non polar	33892256
N-Gluconyl ethanolamine,6TMS,isomer #5	C[Si](C)(C)OCCN(C(=O)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2285.9	Semi standard non polar	33892256
N-Gluconyl ethanolamine,6TMS,isomer #6	C[Si](C)(C)OCCN(C(=O)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2288.9	Semi standard non polar	33892256
N-Gluconyl ethanolamine,6TMS,isomer #7	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(CCO)[Si](C)(C)C	2292.1	Semi standard non polar	33892256
N-Gluconyl ethanolamine,7TMS,isomer #1	C[Si](C)(C)OCCN(C(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2280.8	Semi standard non polar	33892256
N-Gluconyl ethanolamine,7TMS,isomer #1	C[Si](C)(C)OCCN(C(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2459.6	Standard non polar	33892256
N-Gluconyl ethanolamine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCNC(=O)C(O)C(O)C(O)C(O)CO	2563.7	Semi standard non polar	33892256
N-Gluconyl ethanolamine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(C(=O)NCCO)C(O)C(O)C(O)CO	2526.8	Semi standard non polar	33892256
N-Gluconyl ethanolamine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(C(O)C(=O)NCCO)C(O)C(O)CO	2542.5	Semi standard non polar	33892256
N-Gluconyl ethanolamine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(C(O)CO)C(O)C(O)C(=O)NCCO	2563.7	Semi standard non polar	33892256
N-Gluconyl ethanolamine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(CO)C(O)C(O)C(O)C(=O)NCCO	2600.1	Semi standard non polar	33892256
N-Gluconyl ethanolamine,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O)C(O)C(=O)NCCO	2579.2	Semi standard non polar	33892256
N-Gluconyl ethanolamine,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CCO)C(=O)C(O)C(O)C(O)C(O)CO	2552.8	Semi standard non polar	33892256
N-Gluconyl ethanolamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCNC(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O)CO	2774.4	Semi standard non polar	33892256
N-Gluconyl ethanolamine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)NCCO	2770.5	Semi standard non polar	33892256
N-Gluconyl ethanolamine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(C(=O)N(CCO)[Si](C)(C)C(C)(C)C)C(O)C(O)C(O)CO	2810.5	Semi standard non polar	33892256
N-Gluconyl ethanolamine,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(C(O)CO)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)NCCO	2787.5	Semi standard non polar	33892256
N-Gluconyl ethanolamine,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)NCCO	2822.1	Semi standard non polar	33892256
N-Gluconyl ethanolamine,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)NCCO	2813.0	Semi standard non polar	33892256
N-Gluconyl ethanolamine,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(C(O)C(=O)N(CCO)[Si](C)(C)C(C)(C)C)C(O)C(O)CO	2796.1	Semi standard non polar	33892256
N-Gluconyl ethanolamine,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(=O)NCCO	2837.6	Semi standard non polar	33892256
N-Gluconyl ethanolamine,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(=O)NCCO	2832.3	Semi standard non polar	33892256
N-Gluconyl ethanolamine,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(C(O)CO)C(O)C(O)C(=O)N(CCO)[Si](C)(C)C(C)(C)C	2814.3	Semi standard non polar	33892256
N-Gluconyl ethanolamine,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O)C(=O)NCCO	2841.3	Semi standard non polar	33892256
N-Gluconyl ethanolamine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCNC(=O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	2768.0	Semi standard non polar	33892256
N-Gluconyl ethanolamine,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(CO)C(O)C(O)C(O)C(=O)N(CCO)[Si](C)(C)C(C)(C)C	2828.1	Semi standard non polar	33892256
N-Gluconyl ethanolamine,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O)C(O)C(=O)N(CCO)[Si](C)(C)C(C)(C)C	2814.0	Semi standard non polar	33892256
N-Gluconyl ethanolamine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCCNC(=O)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO	2791.6	Semi standard non polar	33892256
N-Gluconyl ethanolamine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCCNC(=O)C(O)C(O)C(O)C(CO)O[Si](C)(C)C(C)(C)C	2824.7	Semi standard non polar	33892256
N-Gluconyl ethanolamine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCCNC(=O)C(O)C(O)C(O)C(O)CO[Si](C)(C)C(C)(C)C	2806.6	Semi standard non polar	33892256
N-Gluconyl ethanolamine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCCN(C(=O)C(O)C(O)C(O)C(O)CO)[Si](C)(C)C(C)(C)C	2847.7	Semi standard non polar	33892256
N-Gluconyl ethanolamine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(C(=O)NCCO)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	2732.7	Semi standard non polar	33892256
N-Gluconyl ethanolamine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(C(=O)NCCO)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO	2756.2	Semi standard non polar	33892256
N-Gluconyl ethanolamine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(CO)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)NCCO	2786.9	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCNC(=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	2886.8	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCCNC(=O)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	2960.0	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCCNC(=O)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C	2959.7	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCCN(C(=O)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO)[Si](C)(C)C(C)(C)C	3028.3	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCCNC(=O)C(O)C(O)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2968.0	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCCN(C(=O)C(O)C(O)C(O)C(CO)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3037.6	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCCN(C(=O)C(O)C(O)C(O)C(O)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3018.4	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(C(=O)NCCO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO	2895.3	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)NCCO	2928.6	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)NCCO	2914.9	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(C(=O)N(CCO)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	2951.5	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCNC(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO	2936.2	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)NCCO	2971.1	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)NCCO	2980.4	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(C(=O)N(CCO)[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO	2979.4	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)NCCO	2980.1	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(CO)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCO)[Si](C)(C)C(C)(C)C	3010.3	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCO)[Si](C)(C)C(C)(C)C	2988.6	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)NCCO	2989.1	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)NCCO	2994.4	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC(C(O)CO)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)N(CCO)[Si](C)(C)C(C)(C)C	2984.8	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)NCCO	3006.0	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCCNC(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(CO)O[Si](C)(C)C(C)(C)C	2984.4	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)N(CCO)[Si](C)(C)C(C)(C)C	3009.9	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)N(CCO)[Si](C)(C)C(C)(C)C	3005.3	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(=O)NCCO	2996.9	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(=O)N(CCO)[Si](C)(C)C(C)(C)C	3022.0	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(=O)N(CCO)[Si](C)(C)C(C)(C)C	3024.0	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O)C(=O)N(CCO)[Si](C)(C)C(C)(C)C	3021.7	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCCNC(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O)CO[Si](C)(C)C(C)(C)C	2946.3	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCCN(C(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O)CO)[Si](C)(C)C(C)(C)C	3020.9	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCCNC(=O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO	2918.2	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCCNC(=O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	2968.3	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCCNC(=O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO[Si](C)(C)C(C)(C)C	2949.0	Semi standard non polar	33892256
N-Gluconyl ethanolamine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCCN(C(=O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO)[Si](C)(C)C(C)(C)C	2988.6	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCNC(=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO	3069.6	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCCN(C(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3174.5	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCCNC(=O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	3142.1	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCCNC(=O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C	3145.5	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCCN(C(=O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO)[Si](C)(C)C(C)(C)C	3176.6	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCCNC(=O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3155.2	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCCN(C(=O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3218.9	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OCCN(C(=O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3198.3	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OCCNC(=O)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3138.9	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OCCN(C(=O)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3218.3	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OCCN(C(=O)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3210.5	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCNC(=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	3127.5	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OCCN(C(=O)C(O)C(O)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3203.8	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)NCCO	3127.7	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)NCCO	3140.5	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(C(=O)N(CCO)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO	3136.8	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)NCCO	3137.9	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCO)[Si](C)(C)C(C)(C)C	3176.5	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCO)[Si](C)(C)C(C)(C)C	3169.8	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)NCCO	3188.9	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCO)[Si](C)(C)C(C)(C)C	3204.3	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCO)[Si](C)(C)C(C)(C)C	3202.9	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCCNC(=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO[Si](C)(C)C(C)(C)C	3098.4	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCO)[Si](C)(C)C(C)(C)C	3198.4	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)NCCO	3192.9	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)N(CCO)[Si](C)(C)C(C)(C)C	3204.7	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)N(CCO)[Si](C)(C)C(C)(C)C	3205.5	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)N(CCO)[Si](C)(C)C(C)(C)C	3211.0	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(=O)N(CCO)[Si](C)(C)C(C)(C)C	3215.6	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCCN(C(=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO)[Si](C)(C)C(C)(C)C	3137.6	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCCNC(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	3168.7	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCCNC(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C	3174.1	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCCN(C(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO)[Si](C)(C)C(C)(C)C	3173.4	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCCNC(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3160.1	Semi standard non polar	33892256
N-Gluconyl ethanolamine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCCN(C(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(CO)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3221.5	Semi standard non polar	33892256
N-Gluconyl ethanolamine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCNC(=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	3313.6	Semi standard non polar	33892256
N-Gluconyl ethanolamine,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCCN(C(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3392.6	Semi standard non polar	33892256
N-Gluconyl ethanolamine,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCCNC(=O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3334.0	Semi standard non polar	33892256
N-Gluconyl ethanolamine,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCCN(C(=O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3385.5	Semi standard non polar	33892256
N-Gluconyl ethanolamine,5TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCCN(C(=O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3389.8	Semi standard non polar	33892256
N-Gluconyl ethanolamine,5TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCCN(C(=O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3394.8	Semi standard non polar	33892256
N-Gluconyl ethanolamine,5TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCCN(C(=O)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3396.1	Semi standard non polar	33892256
N-Gluconyl ethanolamine,5TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)NCCO	3342.8	Semi standard non polar	33892256
N-Gluconyl ethanolamine,5TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCO)[Si](C)(C)C(C)(C)C	3353.2	Semi standard non polar	33892256
N-Gluconyl ethanolamine,5TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCO)[Si](C)(C)C(C)(C)C	3359.9	Semi standard non polar	33892256
N-Gluconyl ethanolamine,5TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCO)[Si](C)(C)C(C)(C)C	3361.6	Semi standard non polar	33892256
N-Gluconyl ethanolamine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCNC(=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C	3329.4	Semi standard non polar	33892256
N-Gluconyl ethanolamine,5TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCO)[Si](C)(C)C(C)(C)C	3381.4	Semi standard non polar	33892256
N-Gluconyl ethanolamine,5TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)N(CCO)[Si](C)(C)C(C)(C)C	3373.8	Semi standard non polar	33892256
N-Gluconyl ethanolamine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCCN(C(=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO)[Si](C)(C)C(C)(C)C	3334.8	Semi standard non polar	33892256
N-Gluconyl ethanolamine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCCNC(=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3328.2	Semi standard non polar	33892256
N-Gluconyl ethanolamine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCCN(C(=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3382.6	Semi standard non polar	33892256
N-Gluconyl ethanolamine,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCCN(C(=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3358.7	Semi standard non polar	33892256
N-Gluconyl ethanolamine,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCCNC(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3361.8	Semi standard non polar	33892256
N-Gluconyl ethanolamine,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCCN(C(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3401.9	Semi standard non polar	33892256
N-Gluconyl ethanolamine,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCCN(C(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3409.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Gluconyl ethanolamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0h90-9620000000-c8a72015682a071ec3cf	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Gluconyl ethanolamine GC-MS (6 TMS) - 70eV, Positive	splash10-0a4i-2111498000-1d0a0b1a5e5872eb6a56	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Gluconyl ethanolamine GC-MS (TMS_5_17) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Gluconyl ethanolamine GC-MS (TMS_5_18) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Gluconyl ethanolamine GC-MS (TMS_6_7) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Gluconyl ethanolamine GC-MS (TBDMS_3_26) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Gluconyl ethanolamine GC-MS (TBDMS_4_21) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Gluconyl ethanolamine GC-MS (TBDMS_4_28) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Gluconyl ethanolamine GC-MS (TBDMS_4_29) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Gluconyl ethanolamine GC-MS (TBDMS_5_16) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Gluconyl ethanolamine GC-MS (TBDMS_5_17) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Gluconyl ethanolamine GC-MS (TBDMS_5_18) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Gluconyl ethanolamine GC-MS (TBDMS_5_20) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Gluconyl ethanolamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Gluconyl ethanolamine GC-MS ("N-Gluconyl ethanolamine,5TMS,#17" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Gluconyl ethanolamine 10V, Positive-QTOF	splash10-03di-9130000000-4a282362efe76ac04d11	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Gluconyl ethanolamine 20V, Positive-QTOF	splash10-03di-9100000000-f94632491324b983a88d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Gluconyl ethanolamine 40V, Positive-QTOF	splash10-0006-9000000000-9f08f148657212597f1c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Gluconyl ethanolamine 10V, Negative-QTOF	splash10-014r-6910000000-98c94844500fcc8dfdea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Gluconyl ethanolamine 20V, Negative-QTOF	splash10-090c-9600000000-78fa364c6054ceaef1b3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Gluconyl ethanolamine 40V, Negative-QTOF	splash10-0bt9-9100000000-6f59f3a3538fe42bee15	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Gluconyl ethanolamine 10V, Positive-QTOF	splash10-006x-2890000000-2296a21ccd9bd40f19cf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Gluconyl ethanolamine 20V, Positive-QTOF	splash10-03di-9500000000-b33fccd06c272c783965	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Gluconyl ethanolamine 40V, Positive-QTOF	splash10-0229-9000000000-d271b1fb1063b3be7b6a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Gluconyl ethanolamine 10V, Negative-QTOF	splash10-0fri-5940000000-d22589e61c9eda323b5d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Gluconyl ethanolamine 20V, Negative-QTOF	splash10-0zfr-9800000000-db7d427168461b47a16b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Gluconyl ethanolamine 40V, Negative-QTOF	splash10-0a4i-9100000000-46f559161ea0a0a395e9	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB009493

KNApSAcK ID

Not Available

Chemspider ID

196803

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

226311

PDB ID

Not Available

ChEBI ID

166480

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). EAFUS: Everything Added to Food in the United States.. .

Showing metabocard for N-Gluconyl ethanolamine (HMDB0032293)

MOL for HMDB0032293 (N-Gluconyl ethanolamine)

3D MOL for HMDB0032293 (N-Gluconyl ethanolamine)

3D SDF for HMDB0032293 (N-Gluconyl ethanolamine)

3D-SDF for HMDB0032293 (N-Gluconyl ethanolamine)

PDB for HMDB0032293 (N-Gluconyl ethanolamine)

3D PDB for HMDB0032293 (N-Gluconyl ethanolamine)

SMILES for HMDB0032293 (N-Gluconyl ethanolamine)

INCHI for HMDB0032293 (N-Gluconyl ethanolamine)

Structure for HMDB0032293 (N-Gluconyl ethanolamine)

3D Structure for HMDB0032293 (N-Gluconyl ethanolamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra