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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:59:40 UTC

Update Date

2022-03-07 02:55:52 UTC

HMDB ID

HMDB0038662

Secondary Accession Numbers

HMDB38662

Metabolite Identification

Common Name

N-(1-Deoxy-1-fructosyl)alanine

Description

N-(1-Deoxy-1-fructosyl)alanine belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond. N-(1-Deoxy-1-fructosyl)alanine has been detected, but not quantified in, green vegetables and root vegetables. This could make N-(1-deoxy-1-fructosyl)alanine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on N-(1-Deoxy-1-fructosyl)alanine.

Structure

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

HMDB0038662
     RDKit          3D
N-(1-Deoxy-1-fructosyl)alanine
 34 34  0  0  0  0  0  0  0  0999 V2000
   -3.2292   -0.4858    1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9610    0.0117   -0.3928 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5659   -0.1180   -0.6486 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7169    0.6574    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7176    0.3798   -0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7850    0.7832   -1.5806 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6430    0.9928    0.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631    0.1940    0.5561 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5008    0.2149   -0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6074   -0.6403   -0.6053 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1765   -1.1936    0.7284 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8884   -1.3841    2.0703 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9262   -1.1146   -0.1097 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0899   -1.7096   -1.3511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5148    1.3307   -0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7671    2.2385   -1.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8511    1.6257   -0.4775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4282   -1.1836    1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1750   -1.0755    1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2989    0.3927    1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4777   -0.7176   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3009   -0.0130   -1.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9125    1.7374    0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8360    0.3218    1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3457    1.6874   -1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4093    0.4108    1.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8746    1.2271   -1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992   -0.2239   -1.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3408   -0.0756   -0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8608   -1.9879    0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518   -0.5159    2.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1096   -1.6109    0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5724   -2.5401   -1.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3269    2.3840   -0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
  2 15  1  0
 15 16  2  0
 15 17  1  0
 13  5  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  6
  3 22  1  0
  4 23  1  0
  4 24  1  0
  6 25  1  0
  8 26  1  1
  9 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  6
 12 31  1  0
 13 32  1  1
 14 33  1  0
 17 34  1  0
M  END

  Mrv0541 01231308592D          

 17 17  0  0  0  0            999 V2000
   -4.3998   -0.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0672   -0.6507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8123   -1.4352    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9873   -1.4352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7324   -0.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9478   -0.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5024   -2.1027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2972   -2.1027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8519   -0.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4650   -0.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9232   -1.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -1.4330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6377   -2.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3521   -2.6705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9232   -2.6705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3521   -1.0205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1490   -1.2340    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  1  0  0  0
  3  8  1  6  0  0  0
  2  9  1  1  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  1  1  0  0  0
  5 17  1  0  0  0  0
 17 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038662

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@H](NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H17NO7/c1-4(8(14)15)10-3-9(16)7(13)6(12)5(2-11)17-9/h4-7,10-13,16H,2-3H2,1H3,(H,14,15)/t4-,5+,6+,7-,9?/m0/s1

> <INCHI_KEY>
BDMCSTCUMFCYDF-MBGOVIFWSA-N

> <FORMULA>
C9H17NO7

> <MOLECULAR_WEIGHT>
251.2338

> <EXACT_MASS>
251.100501903

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
23.27917501871714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl}amino)propanoic acid

> <ALOGPS_LOGP>
-2.70

> <JCHEM_LOGP>
-4.8551150619356855

> <ALOGPS_LOGS>
-0.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.729807838380351

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4463695657412

> <JCHEM_PKA_STRONGEST_BASIC>
8.52822925252315

> <JCHEM_POLAR_SURFACE_AREA>
139.48000000000002

> <JCHEM_REFRACTIVITY>
53.3714

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.24e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl}amino)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038662
     RDKit          3D
N-(1-Deoxy-1-fructosyl)alanine
 34 34  0  0  0  0  0  0  0  0999 V2000
   -3.2292   -0.4858    1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9610    0.0117   -0.3928 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5659   -0.1180   -0.6486 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7169    0.6574    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7176    0.3798   -0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7850    0.7832   -1.5806 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6430    0.9928    0.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631    0.1940    0.5561 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5008    0.2149   -0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6074   -0.6403   -0.6053 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1765   -1.1936    0.7284 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8884   -1.3841    2.0703 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9262   -1.1146   -0.1097 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0899   -1.7096   -1.3511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5148    1.3307   -0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7671    2.2385   -1.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8511    1.6257   -0.4775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4282   -1.1836    1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1750   -1.0755    1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2989    0.3927    1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4777   -0.7176   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3009   -0.0130   -1.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9125    1.7374    0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8360    0.3218    1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3457    1.6874   -1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4093    0.4108    1.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8746    1.2271   -1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992   -0.2239   -1.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3408   -0.0756   -0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8608   -1.9879    0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518   -0.5159    2.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1096   -1.6109    0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5724   -2.5401   -1.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3269    2.3840   -0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
  2 15  1  0
 15 16  2  0
 15 17  1  0
 13  5  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  6
  3 22  1  0
  4 23  1  0
  4 24  1  0
  6 25  1  0
  8 26  1  1
  9 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  6
 12 31  1  0
 13 32  1  1
 14 33  1  0
 17 34  1  0
M  END

HEADER    PROTEIN                                 23-JAN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-JAN-13         0                                  
HETATM    1  O   UNK     0      -8.213  -0.309   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -9.459  -1.215   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.983  -2.679   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.443  -2.679   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.967  -1.215   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.503  -0.739   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -6.538  -3.925   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -9.888  -3.925   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0     -10.924  -0.739   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0     -12.068  -1.769   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.723  -1.905   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.057  -2.675   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.057  -4.215   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.391  -4.985   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.723  -4.985   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      -4.391  -1.905   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -5.878  -2.303   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    1    6   17                                             
CONECT    6    5                                                            
CONECT    7    4                                                            
CONECT    8    3                                                            
CONECT    9    2   10                                                       
CONECT   10    9                                                            
CONECT   11   12                                                            
CONECT   12   11   13   16                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   12   17                                                       
CONECT   17    5   16                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0038662
HETATM    1  C1  UNL     1      -3.229  -0.486   1.014  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.961   0.012  -0.393  1.00  0.00           C  
HETATM    3  N1  UNL     1      -1.566  -0.118  -0.649  1.00  0.00           N  
HETATM    4  C3  UNL     1      -0.717   0.657   0.200  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.718   0.380  -0.252  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.785   0.783  -1.581  1.00  0.00           O  
HETATM    7  O2  UNL     1       1.643   0.993   0.554  1.00  0.00           O  
HETATM    8  C5  UNL     1       2.763   0.194   0.556  1.00  0.00           C  
HETATM    9  C6  UNL     1       3.501   0.215  -0.765  1.00  0.00           C  
HETATM   10  O3  UNL     1       4.607  -0.640  -0.605  1.00  0.00           O  
HETATM   11  C7  UNL     1       2.177  -1.194   0.728  1.00  0.00           C  
HETATM   12  O4  UNL     1       1.888  -1.384   2.070  1.00  0.00           O  
HETATM   13  C8  UNL     1       0.926  -1.115  -0.110  1.00  0.00           C  
HETATM   14  O5  UNL     1       1.090  -1.710  -1.351  1.00  0.00           O  
HETATM   15  C9  UNL     1      -3.515   1.331  -0.674  1.00  0.00           C  
HETATM   16  O6  UNL     1      -2.767   2.239  -1.109  1.00  0.00           O  
HETATM   17  O7  UNL     1      -4.851   1.626  -0.478  1.00  0.00           O  
HETATM   18  H1  UNL     1      -2.428  -1.184   1.348  1.00  0.00           H  
HETATM   19  H2  UNL     1      -4.175  -1.075   1.062  1.00  0.00           H  
HETATM   20  H3  UNL     1      -3.299   0.393   1.685  1.00  0.00           H  
HETATM   21  H4  UNL     1      -3.478  -0.718  -1.088  1.00  0.00           H  
HETATM   22  H5  UNL     1      -1.301  -0.013  -1.651  1.00  0.00           H  
HETATM   23  H6  UNL     1      -0.912   1.737   0.208  1.00  0.00           H  
HETATM   24  H7  UNL     1      -0.836   0.322   1.265  1.00  0.00           H  
HETATM   25  H8  UNL     1       0.346   1.687  -1.620  1.00  0.00           H  
HETATM   26  H9  UNL     1       3.409   0.411   1.404  1.00  0.00           H  
HETATM   27  H10 UNL     1       3.875   1.227  -1.011  1.00  0.00           H  
HETATM   28  H11 UNL     1       2.899  -0.224  -1.582  1.00  0.00           H  
HETATM   29  H12 UNL     1       5.341  -0.076  -0.234  1.00  0.00           H  
HETATM   30  H13 UNL     1       2.861  -1.988   0.331  1.00  0.00           H  
HETATM   31  H14 UNL     1       1.852  -0.516   2.573  1.00  0.00           H  
HETATM   32  H15 UNL     1       0.110  -1.611   0.417  1.00  0.00           H  
HETATM   33  H16 UNL     1       0.572  -2.540  -1.404  1.00  0.00           H  
HETATM   34  H17 UNL     1      -5.327   2.384  -0.976  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   15   21
CONECT    3    4   22
CONECT    4    5   23   24
CONECT    5    6    7   13
CONECT    6   25
CONECT    7    8
CONECT    8    9   11   26
CONECT    9   10   27   28
CONECT   10   29
CONECT   11   12   13   30
CONECT   12   31
CONECT   13   14   32
CONECT   14   33
CONECT   15   16   16   17
CONECT   17   34
END

HMDB0038662
     RDKit          3D
N-(1-Deoxy-1-fructosyl)alanine
 34 34  0  0  0  0  0  0  0  0999 V2000
   -3.2292   -0.4858    1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9610    0.0117   -0.3928 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5659   -0.1180   -0.6486 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7169    0.6574    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7176    0.3798   -0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7850    0.7832   -1.5806 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6430    0.9928    0.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631    0.1940    0.5561 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5008    0.2149   -0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6074   -0.6403   -0.6053 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1765   -1.1936    0.7284 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8884   -1.3841    2.0703 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9262   -1.1146   -0.1097 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0899   -1.7096   -1.3511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5148    1.3307   -0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7671    2.2385   -1.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8511    1.6257   -0.4775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4282   -1.1836    1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1750   -1.0755    1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2989    0.3927    1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4777   -0.7176   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3009   -0.0130   -1.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9125    1.7374    0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8360    0.3218    1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3457    1.6874   -1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4093    0.4108    1.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8746    1.2271   -1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992   -0.2239   -1.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3408   -0.0756   -0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8608   -1.9879    0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518   -0.5159    2.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1096   -1.6109    0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5724   -2.5401   -1.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3269    2.3840   -0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
  2 15  1  0
 15 16  2  0
 15 17  1  0
 13  5  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  6
  3 22  1  0
  4 23  1  0
  4 24  1  0
  6 25  1  0
  8 26  1  1
  9 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  6
 12 31  1  0
 13 32  1  1
 14 33  1  0
 17 34  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-Deoxyalaninofructose	HMDB
1-[(1-Carboxyethyl)amino]-1-deoxyfructose, 9ci	HMDB
(2S)-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl}amino)propanoate	Generator

Chemical Formula

C₉H₁₇NO₇

Average Molecular Weight

251.2338

Monoisotopic Molecular Weight

251.100501903

IUPAC Name

(2S)-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl}amino)propanoic acid

Traditional Name

(2S)-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl}amino)propanoic acid

CAS Registry Number

16124-24-6

SMILES

C[C@H](NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(O)=O

InChI Identifier

InChI=1S/C9H17NO7/c1-4(8(14)15)10-3-9(16)7(13)6(12)5(2-11)17-9/h4-7,10-13,16H,2-3H2,1H3,(H,14,15)/t4-,5+,6+,7-,9?/m0/s1

InChI Key

BDMCSTCUMFCYDF-MBGOVIFWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

C-glycosyl compounds

Alternative Parents

Substituents

Alanine or derivatives
C-glycosyl compound
Alpha-amino acid
Alpha-amino acid or derivatives
L-alpha-amino acid
Pentose monosaccharide
Monosaccharide
Tetrahydrofuran
Amino acid or derivatives
Amino acid
Hemiacetal
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Secondary amine
Polyol
Alcohol
Organic nitrogen compound
Organopnictogen compound
Amine
Organic oxide
Organonitrogen compound
Hydrocarbon derivative
Carbonyl group
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Ingestion (HMDB: HMDB0038662)

Source

Exogenous

Exogenous (HMDB: HMDB0038662)

Food

Food (HMDB: HMDB0038662)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0038662)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038662)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	184 °C	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	224 g/L	ALOGPS
logP	-2.7	ALOGPS
logP	-4.9	ChemAxon
logS	-0.05	ALOGPS
pKa (Strongest Acidic)	1.45	ChemAxon
pKa (Strongest Basic)	8.53	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	139.48 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	53.37 m³·mol⁻¹	ChemAxon
Polarizability	23.28 Å³	ChemAxon
Number of Rings	1	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]+	158.31	31661259
DarkChem	[M-H]-	154.868	31661259
DeepCCS	[M+H]+	157.018	30932474
DeepCCS	[M-H]-	154.66	30932474
DeepCCS	[M-2H]-	188.269	30932474
DeepCCS	[M+Na]+	164.288	30932474
AllCCS	[M+H]+	156.3	32859911
AllCCS	[M+H-H2O]+	152.9	32859911
AllCCS	[M+NH4]+	159.6	32859911
AllCCS	[M+Na]+	160.5	32859911
AllCCS	[M-H]-	154.1	32859911
AllCCS	[M+Na-2H]-	154.3	32859911
AllCCS	[M+HCOO]-	154.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(1-Deoxy-1-fructosyl)alanine	C[C@H](NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(O)=O	3799.7	Standard polar	33892256
N-(1-Deoxy-1-fructosyl)alanine	C[C@H](NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(O)=O	2046.7	Standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine	C[C@H](NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(O)=O	2149.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(1-Deoxy-1-fructosyl)alanine,1TMS,isomer #1	C[C@H](NCC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O)C(=O)O	2228.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,1TMS,isomer #2	C[C@H](NCC1(O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O)C(=O)O	2182.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,1TMS,isomer #3	C[C@H](NCC1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O)C(=O)O	2195.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,1TMS,isomer #4	C[C@H](NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C)C(=O)O	2223.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,1TMS,isomer #5	C[C@H](NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(=O)O[Si](C)(C)C	2123.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,1TMS,isomer #6	C[C@@H](C(=O)O)N(CC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)[Si](C)(C)C	2238.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,2TMS,isomer #1	C[C@H](NCC1(O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O)C(=O)O	2206.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,2TMS,isomer #10	C[C@H](NCC1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)C(=O)O	2203.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,2TMS,isomer #11	C[C@H](NCC1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O)C(=O)O[Si](C)(C)C	2162.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,2TMS,isomer #12	C[C@@H](C(=O)O)N(CC1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	2239.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,2TMS,isomer #13	C[C@H](NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2180.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,2TMS,isomer #14	C[C@@H](C(=O)O)N(CC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2261.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,2TMS,isomer #15	C[C@@H](C(=O)O[Si](C)(C)C)N(CC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)[Si](C)(C)C	2216.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,2TMS,isomer #2	C[C@H](NCC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O)C(=O)O	2211.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,2TMS,isomer #3	C[C@H](NCC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C)C(=O)O	2210.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,2TMS,isomer #4	C[C@H](NCC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O)C(=O)O[Si](C)(C)C	2175.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,2TMS,isomer #5	C[C@@H](C(=O)O)N(CC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O)[Si](C)(C)C	2266.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,2TMS,isomer #6	C[C@H](NCC1(O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O)C(=O)O	2174.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,2TMS,isomer #7	C[C@H](NCC1(O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C)C(=O)O	2203.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,2TMS,isomer #8	C[C@H](NCC1(O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O)C(=O)O[Si](C)(C)C	2143.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,2TMS,isomer #9	C[C@@H](C(=O)O)N(CC1(O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O)[Si](C)(C)C	2233.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,3TMS,isomer #1	C[C@H](NCC1(O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O)C(=O)O	2190.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,3TMS,isomer #10	C[C@@H](C(=O)O[Si](C)(C)C)N(CC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O)[Si](C)(C)C	2254.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,3TMS,isomer #11	C[C@H](NCC1(O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)C(=O)O	2178.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,3TMS,isomer #12	C[C@H](NCC1(O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O)C(=O)O[Si](C)(C)C	2144.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,3TMS,isomer #13	C[C@@H](C(=O)O)N(CC1(O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	2230.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,3TMS,isomer #14	C[C@H](NCC1(O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2170.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,3TMS,isomer #15	C[C@@H](C(=O)O)N(CC1(O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2261.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,3TMS,isomer #16	C[C@@H](C(=O)O[Si](C)(C)C)N(CC1(O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O)[Si](C)(C)C	2227.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,3TMS,isomer #17	C[C@H](NCC1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2169.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,3TMS,isomer #18	C[C@@H](C(=O)O)N(CC1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2232.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,3TMS,isomer #19	C[C@@H](C(=O)O[Si](C)(C)C)N(CC1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	2236.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,3TMS,isomer #2	C[C@H](NCC1(O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C)C(=O)O	2197.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,3TMS,isomer #20	C[C@@H](C(=O)O[Si](C)(C)C)N(CC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2249.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,3TMS,isomer #3	C[C@H](NCC1(O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O)C(=O)O[Si](C)(C)C	2161.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,3TMS,isomer #4	C[C@@H](C(=O)O)N(CC1(O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O)[Si](C)(C)C	2256.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,3TMS,isomer #5	C[C@H](NCC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)C(=O)O	2185.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,3TMS,isomer #6	C[C@H](NCC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O)C(=O)O[Si](C)(C)C	2196.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,3TMS,isomer #7	C[C@@H](C(=O)O)N(CC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	2254.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,3TMS,isomer #8	C[C@H](NCC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2181.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,3TMS,isomer #9	C[C@@H](C(=O)O)N(CC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2256.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,4TMS,isomer #1	C[C@H](NCC1(O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)C(=O)O	2180.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,4TMS,isomer #10	C[C@@H](C(=O)O[Si](C)(C)C)N(CC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2249.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,4TMS,isomer #11	C[C@H](NCC1(O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2168.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,4TMS,isomer #12	C[C@@H](C(=O)O)N(CC1(O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2226.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,4TMS,isomer #13	C[C@@H](C(=O)O[Si](C)(C)C)N(CC1(O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	2220.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,4TMS,isomer #14	C[C@@H](C(=O)O[Si](C)(C)C)N(CC1(O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2238.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,4TMS,isomer #15	C[C@@H](C(=O)O[Si](C)(C)C)N(CC1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2233.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,4TMS,isomer #2	C[C@H](NCC1(O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O)C(=O)O[Si](C)(C)C	2175.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,4TMS,isomer #3	C[C@@H](C(=O)O)N(CC1(O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	2228.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,4TMS,isomer #4	C[C@H](NCC1(O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2182.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,4TMS,isomer #5	C[C@@H](C(=O)O)N(CC1(O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2243.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,4TMS,isomer #6	C[C@@H](C(=O)O[Si](C)(C)C)N(CC1(O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O)[Si](C)(C)C	2236.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,4TMS,isomer #7	C[C@H](NCC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2170.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,4TMS,isomer #8	C[C@@H](C(=O)O)N(CC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2247.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,4TMS,isomer #9	C[C@@H](C(=O)O[Si](C)(C)C)N(CC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	2251.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,5TMS,isomer #1	C[C@H](NCC1(O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2181.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,5TMS,isomer #2	C[C@@H](C(=O)O)N(CC1(O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2276.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,5TMS,isomer #3	C[C@@H](C(=O)O[Si](C)(C)C)N(CC1(O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	2259.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,5TMS,isomer #4	C[C@@H](C(=O)O[Si](C)(C)C)N(CC1(O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2272.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,5TMS,isomer #5	C[C@@H](C(=O)O[Si](C)(C)C)N(CC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2280.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,5TMS,isomer #6	C[C@@H](C(=O)O[Si](C)(C)C)N(CC1(O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2253.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,6TMS,isomer #1	C[C@@H](C(=O)O[Si](C)(C)C)N(CC1(O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2323.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,6TMS,isomer #1	C[C@@H](C(=O)O[Si](C)(C)C)N(CC1(O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2311.6	Standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,1TBDMS,isomer #1	C[C@H](NCC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O)C(=O)O	2480.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,1TBDMS,isomer #2	C[C@H](NCC1(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O)C(=O)O	2430.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,1TBDMS,isomer #3	C[C@H](NCC1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)C(=O)O	2438.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,1TBDMS,isomer #4	C[C@H](NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)C(=O)O	2454.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,1TBDMS,isomer #5	C[C@H](NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(=O)O[Si](C)(C)C(C)(C)C	2371.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,1TBDMS,isomer #6	C[C@@H](C(=O)O)N(CC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)[Si](C)(C)C(C)(C)C	2472.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,2TBDMS,isomer #1	C[C@H](NCC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O)C(=O)O	2665.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,2TBDMS,isomer #10	C[C@H](NCC1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)C(=O)O	2672.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,2TBDMS,isomer #11	C[C@H](NCC1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)C(=O)O[Si](C)(C)C(C)(C)C	2637.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,2TBDMS,isomer #12	C[C@@H](C(=O)O)N(CC1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C	2719.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,2TBDMS,isomer #13	C[C@H](NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2653.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,2TBDMS,isomer #14	C[C@@H](C(=O)O)N(CC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2743.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,2TBDMS,isomer #15	C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(CC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)[Si](C)(C)C(C)(C)C	2677.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,2TBDMS,isomer #2	C[C@H](NCC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)C(=O)O	2683.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,2TBDMS,isomer #3	C[C@H](NCC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)C(=O)O	2687.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,2TBDMS,isomer #4	C[C@H](NCC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O)C(=O)O[Si](C)(C)C(C)(C)C	2648.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,2TBDMS,isomer #5	C[C@@H](C(=O)O)N(CC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O)[Si](C)(C)C(C)(C)C	2742.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,2TBDMS,isomer #6	C[C@H](NCC1(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)C(=O)O	2628.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,2TBDMS,isomer #7	C[C@H](NCC1(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)C(=O)O	2673.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,2TBDMS,isomer #8	C[C@H](NCC1(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O)C(=O)O[Si](C)(C)C(C)(C)C	2614.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,2TBDMS,isomer #9	C[C@@H](C(=O)O)N(CC1(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O)[Si](C)(C)C(C)(C)C	2707.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,3TBDMS,isomer #1	C[C@H](NCC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)C(=O)O	2884.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,3TBDMS,isomer #10	C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(CC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O)[Si](C)(C)C(C)(C)C	2942.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,3TBDMS,isomer #11	C[C@H](NCC1(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)C(=O)O	2877.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,3TBDMS,isomer #12	C[C@H](NCC1(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)C(=O)O[Si](C)(C)C(C)(C)C	2868.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,3TBDMS,isomer #13	C[C@@H](C(=O)O)N(CC1(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C	2919.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,3TBDMS,isomer #14	C[C@H](NCC1(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2896.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,3TBDMS,isomer #15	C[C@@H](C(=O)O)N(CC1(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2971.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,3TBDMS,isomer #16	C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(CC1(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O)[Si](C)(C)C(C)(C)C	2918.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,3TBDMS,isomer #17	C[C@H](NCC1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2884.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,3TBDMS,isomer #18	C[C@@H](C(=O)O)N(CC1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2947.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,3TBDMS,isomer #19	C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(CC1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C	2938.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,3TBDMS,isomer #2	C[C@H](NCC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)C(=O)O	2898.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,3TBDMS,isomer #20	C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(CC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2955.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,3TBDMS,isomer #3	C[C@H](NCC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O)C(=O)O[Si](C)(C)C(C)(C)C	2882.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,3TBDMS,isomer #4	C[C@@H](C(=O)O)N(CC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O)[Si](C)(C)C(C)(C)C	2954.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,3TBDMS,isomer #5	C[C@H](NCC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)C(=O)O	2884.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,3TBDMS,isomer #6	C[C@H](NCC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)C(=O)O[Si](C)(C)C(C)(C)C	2890.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,3TBDMS,isomer #7	C[C@@H](C(=O)O)N(CC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C	2960.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,3TBDMS,isomer #8	C[C@H](NCC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2889.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,3TBDMS,isomer #9	C[C@@H](C(=O)O)N(CC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2964.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,4TBDMS,isomer #1	C[C@H](NCC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)C(=O)O	3078.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,4TBDMS,isomer #10	C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(CC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3156.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,4TBDMS,isomer #11	C[C@H](NCC1(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3095.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,4TBDMS,isomer #12	C[C@@H](C(=O)O)N(CC1(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3154.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,4TBDMS,isomer #13	C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(CC1(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C	3123.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,4TBDMS,isomer #14	C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(CC1(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3162.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,4TBDMS,isomer #15	C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(CC1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3151.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,4TBDMS,isomer #2	C[C@H](NCC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)C(=O)O[Si](C)(C)C(C)(C)C	3075.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,4TBDMS,isomer #3	C[C@@H](C(=O)O)N(CC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C	3159.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,4TBDMS,isomer #4	C[C@H](NCC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3085.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,4TBDMS,isomer #5	C[C@@H](C(=O)O)N(CC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3175.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,4TBDMS,isomer #6	C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(CC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O)[Si](C)(C)C(C)(C)C	3143.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,4TBDMS,isomer #7	C[C@H](NCC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3073.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,4TBDMS,isomer #8	C[C@@H](C(=O)O)N(CC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3177.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,4TBDMS,isomer #9	C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(CC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C	3156.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,5TBDMS,isomer #1	C[C@H](NCC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3264.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,5TBDMS,isomer #2	C[C@@H](C(=O)O)N(CC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3361.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,5TBDMS,isomer #3	C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(CC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C	3321.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,5TBDMS,isomer #4	C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(CC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3336.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,5TBDMS,isomer #5	C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(CC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3341.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)alanine,5TBDMS,isomer #6	C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(CC1(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3314.6	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-(1-Deoxy-1-fructosyl)alanine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pi0-9510000000-bc7870552c8e7c406af4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(1-Deoxy-1-fructosyl)alanine GC-MS (5 TMS) - 70eV, Positive	splash10-006t-8210190000-e6637d02349c75e43458	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(1-Deoxy-1-fructosyl)alanine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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-(1-Deoxy-1-fructosyl)alanine 10V, Positive-QTOF	splash10-0zfr-4590000000-6557f3f0431e297a8b15	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)alanine 20V, Positive-QTOF	splash10-0a59-7960000000-447d944c19edf5b6c828	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)alanine 40V, Positive-QTOF	splash10-0a4i-9100000000-09e166c242dae35e9616	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)alanine 10V, Negative-QTOF	splash10-0udi-5490000000-a9cc1bfbb7bf9accc0e8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)alanine 20V, Negative-QTOF	splash10-0f80-8490000000-164a56de001801a460fb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)alanine 40V, Negative-QTOF	splash10-0006-9100000000-c7627cf4b4bb5024a3a1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)alanine 10V, Negative-QTOF	splash10-0udi-1590000000-91b5477be7daf593a31a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)alanine 20V, Negative-QTOF	splash10-052r-9400000000-9ae29f8f34432265aea6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)alanine 40V, Negative-QTOF	splash10-059l-9100000000-a6f0ea4f6940466fa997	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)alanine 10V, Positive-QTOF	splash10-0f89-0190000000-7bb4bc85089aecd4e01a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)alanine 20V, Positive-QTOF	splash10-0pbi-9720000000-19c009e4a08209ac1e8f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)alanine 40V, Positive-QTOF	splash10-052r-9200000000-538900012405e2805f28	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB018061

KNApSAcK ID

Not Available

Chemspider ID

35014626

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101039147

PDB ID

Not Available

ChEBI ID

Not Available

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for N-(1-Deoxy-1-fructosyl)alanine (HMDB0038662)

MOL for HMDB0038662 (N-(1-Deoxy-1-fructosyl)alanine)

3D MOL for HMDB0038662 (N-(1-Deoxy-1-fructosyl)alanine)

3D SDF for HMDB0038662 (N-(1-Deoxy-1-fructosyl)alanine)

3D-SDF for HMDB0038662 (N-(1-Deoxy-1-fructosyl)alanine)

PDB for HMDB0038662 (N-(1-Deoxy-1-fructosyl)alanine)

3D PDB for HMDB0038662 (N-(1-Deoxy-1-fructosyl)alanine)

SMILES for HMDB0038662 (N-(1-Deoxy-1-fructosyl)alanine)

INCHI for HMDB0038662 (N-(1-Deoxy-1-fructosyl)alanine)

Structure for HMDB0038662 (N-(1-Deoxy-1-fructosyl)alanine)

3D Structure for HMDB0038662 (N-(1-Deoxy-1-fructosyl)alanine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra