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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:06:26 UTC

Update Date

2022-03-07 02:55:32 UTC

HMDB ID

HMDB0037848

Secondary Accession Numbers

HMDB37848

Metabolite Identification

Common Name

N-(1-Deoxy-1-fructosyl)glycine

Description

N-(1-Deoxy-1-fructosyl)glycine 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. Based on a literature review very few articles have been published on N-(1-Deoxy-1-fructosyl)glycine.

Structure

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

HMDB0037848
     RDKit          3D
N-(1-Deoxy-1-fructosyl)glycine
 31 31  0  0  0  0  0  0  0  0999 V2000
   -3.8001    0.3954    0.7578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0788   -0.4638   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4320   -0.6089   -0.4553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0277   -1.2714   -0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6955   -0.8888   -0.2578 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2911    0.4063   -0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0991    0.7131   -0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5126    1.9768   -0.8905 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0495   -0.1727   -1.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2641    0.3271   -0.5544 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3715   -0.6599   -0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6932   -1.2240   -1.7168 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0124    0.8831    0.8298 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1394    2.2535    0.7976 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5186    0.5213    0.9925 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4943   -0.8378    1.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8979   -1.4799   -0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1168   -2.3649   -0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9958   -1.1517   -1.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6920   -0.8898    0.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5609    0.5286   -1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9300    1.1720   -0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1340    2.7100   -0.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5649    1.1354   -1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2570   -1.4431    0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2876   -0.0790   -0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5207   -2.1922   -1.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6148    0.3745    1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0666    2.5479    0.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0300    1.1428    1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8885   -1.3601    0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15  7  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
 10 24  1  6
 11 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  1
 14 29  1  0
 15 30  1  1
 16 31  1  0
M  END


  Mrv0541 01231308532D          

 16 16  0  0  0  0            999 V2000
   -3.0344   -0.4560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7018   -0.9410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4469   -1.7255    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6219   -1.7255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3670   -0.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5824   -0.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1370   -2.3930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9318   -2.3930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4865   -0.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0996   -1.2381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723   -1.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9867   -1.3108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7836   -1.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4422   -1.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4422   -0.4859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -1.7234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  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
  5 13  1  0  0  0  0
 13 12  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037848

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1OC(O)(CNCC(O)=O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO7/c10-2-4-6(13)7(14)8(15,16-4)3-9-1-5(11)12/h4,6-7,9-10,13-15H,1-3H2,(H,11,12)/t4-,6-,7+,8?/m1/s1

> <INCHI_KEY>
UKKRCTOBKMVJGX-STUHELBRSA-N

> <FORMULA>
C8H15NO7

> <MOLECULAR_WEIGHT>
237.2072

> <EXACT_MASS>
237.084851839

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
21.26743656536462

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.77

> <JCHEM_LOGP>
-5.423728106528435

> <ALOGPS_LOGS>
-0.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.720641826280668

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3920850093731465

> <JCHEM_PKA_STRONGEST_BASIC>
8.461436207314582

> <JCHEM_POLAR_SURFACE_AREA>
139.48000000000002

> <JCHEM_REFRACTIVITY>
48.8775

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037848
     RDKit          3D
N-(1-Deoxy-1-fructosyl)glycine
 31 31  0  0  0  0  0  0  0  0999 V2000
   -3.8001    0.3954    0.7578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0788   -0.4638   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4320   -0.6089   -0.4553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0277   -1.2714   -0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6955   -0.8888   -0.2578 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2911    0.4063   -0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0991    0.7131   -0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5126    1.9768   -0.8905 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0495   -0.1727   -1.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2641    0.3271   -0.5544 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3715   -0.6599   -0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6932   -1.2240   -1.7168 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0124    0.8831    0.8298 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1394    2.2535    0.7976 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5186    0.5213    0.9925 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4943   -0.8378    1.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8979   -1.4799   -0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1168   -2.3649   -0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9958   -1.1517   -1.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6920   -0.8898    0.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5609    0.5286   -1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9300    1.1720   -0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1340    2.7100   -0.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5649    1.1354   -1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2570   -1.4431    0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2876   -0.0790   -0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5207   -2.1922   -1.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6148    0.3745    1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0666    2.5479    0.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0300    1.1428    1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8885   -1.3601    0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15  7  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
 10 24  1  6
 11 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  1
 14 29  1  0
 15 30  1  1
 16 31  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      -5.664  -0.851   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -6.910  -1.757   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.434  -3.221   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.894  -3.221   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.418  -1.757   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.954  -1.281   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -3.989  -4.467   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -7.339  -4.467   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -8.375  -1.281   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -9.519  -2.311   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.508  -3.217   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -1.842  -2.447   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -3.329  -2.845   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.825  -2.447   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.825  -0.907   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       2.159  -3.217   0.000  0.00  0.00           O+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   13                                             
CONECT    6    5                                                            
CONECT    7    4                                                            
CONECT    8    3                                                            
CONECT    9    2   10                                                       
CONECT   10    9                                                            
CONECT   11   12   14                                                       
CONECT   12   11   13                                                       
CONECT   13    5   12                                                       
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0037848
HETATM    1  O1  UNL     1      -3.800   0.395   0.758  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.079  -0.464  -0.106  1.00  0.00           C  
HETATM    3  O2  UNL     1      -5.432  -0.609  -0.455  1.00  0.00           O  
HETATM    4  C2  UNL     1      -3.028  -1.271  -0.716  1.00  0.00           C  
HETATM    5  N1  UNL     1      -1.696  -0.889  -0.258  1.00  0.00           N  
HETATM    6  C3  UNL     1      -1.291   0.406  -0.758  1.00  0.00           C  
HETATM    7  C4  UNL     1       0.099   0.713  -0.433  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.513   1.977  -0.891  1.00  0.00           O  
HETATM    9  O4  UNL     1       1.049  -0.173  -1.028  1.00  0.00           O  
HETATM   10  C5  UNL     1       2.264   0.327  -0.554  1.00  0.00           C  
HETATM   11  C6  UNL     1       3.371  -0.660  -0.483  1.00  0.00           C  
HETATM   12  O5  UNL     1       3.693  -1.224  -1.717  1.00  0.00           O  
HETATM   13  C7  UNL     1       2.012   0.883   0.830  1.00  0.00           C  
HETATM   14  O6  UNL     1       2.139   2.254   0.798  1.00  0.00           O  
HETATM   15  C8  UNL     1       0.519   0.521   0.992  1.00  0.00           C  
HETATM   16  O7  UNL     1       0.494  -0.838   1.286  1.00  0.00           O  
HETATM   17  H1  UNL     1      -5.898  -1.480  -0.217  1.00  0.00           H  
HETATM   18  H2  UNL     1      -3.117  -2.365  -0.444  1.00  0.00           H  
HETATM   19  H3  UNL     1      -2.996  -1.152  -1.831  1.00  0.00           H  
HETATM   20  H4  UNL     1      -1.692  -0.890   0.811  1.00  0.00           H  
HETATM   21  H5  UNL     1      -1.561   0.529  -1.832  1.00  0.00           H  
HETATM   22  H6  UNL     1      -1.930   1.172  -0.228  1.00  0.00           H  
HETATM   23  H7  UNL     1       0.134   2.710  -0.316  1.00  0.00           H  
HETATM   24  H8  UNL     1       2.565   1.135  -1.253  1.00  0.00           H  
HETATM   25  H9  UNL     1       3.257  -1.443   0.290  1.00  0.00           H  
HETATM   26  H10 UNL     1       4.288  -0.079  -0.162  1.00  0.00           H  
HETATM   27  H11 UNL     1       3.521  -2.192  -1.645  1.00  0.00           H  
HETATM   28  H12 UNL     1       2.615   0.375   1.603  1.00  0.00           H  
HETATM   29  H13 UNL     1       3.067   2.548   0.686  1.00  0.00           H  
HETATM   30  H14 UNL     1       0.030   1.143   1.726  1.00  0.00           H  
HETATM   31  H15 UNL     1       0.888  -1.360   0.547  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   17
CONECT    4    5   18   19
CONECT    5    6   20
CONECT    6    7   21   22
CONECT    7    8    9   15
CONECT    8   23
CONECT    9   10
CONECT   10   11   13   24
CONECT   11   12   25   26
CONECT   12   27
CONECT   13   14   15   28
CONECT   14   29
CONECT   15   16   30
CONECT   16   31
END

HMDB0037848
     RDKit          3D
N-(1-Deoxy-1-fructosyl)glycine
 31 31  0  0  0  0  0  0  0  0999 V2000
   -3.8001    0.3954    0.7578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0788   -0.4638   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4320   -0.6089   -0.4553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0277   -1.2714   -0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6955   -0.8888   -0.2578 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2911    0.4063   -0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0991    0.7131   -0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5126    1.9768   -0.8905 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0495   -0.1727   -1.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2641    0.3271   -0.5544 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3715   -0.6599   -0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6932   -1.2240   -1.7168 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0124    0.8831    0.8298 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1394    2.2535    0.7976 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5186    0.5213    0.9925 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4943   -0.8378    1.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8979   -1.4799   -0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1168   -2.3649   -0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9958   -1.1517   -1.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6920   -0.8898    0.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5609    0.5286   -1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9300    1.1720   -0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1340    2.7100   -0.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5649    1.1354   -1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2570   -1.4431    0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2876   -0.0790   -0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5207   -2.1922   -1.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6148    0.3745    1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0666    2.5479    0.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0300    1.1428    1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8885   -1.3601    0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15  7  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
 10 24  1  6
 11 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  1
 14 29  1  0
 15 30  1  1
 16 31  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

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

Chemical Formula

C₈H₁₅NO₇

Average Molecular Weight

237.2072

Monoisotopic Molecular Weight

237.084851839

IUPAC Name

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

Traditional Name

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

CAS Registry Number

60644-20-4

SMILES

OC[C@H]1OC(O)(CNCC(O)=O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C8H15NO7/c10-2-4-6(13)7(14)8(15,16-4)3-9-1-5(11)12/h4,6-7,9-10,13-15H,1-3H2,(H,11,12)/t4-,6-,7+,8?/m1/s1

InChI Key

UKKRCTOBKMVJGX-STUHELBRSA-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

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Food (HMDB: HMDB0037848)

Not Available

Nutrient (HMDB: HMDB0037848)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	146.5 - 147.5 °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	184 g/L	ALOGPS
logP	-2.8	ALOGPS
logP	-5.4	ChemAxon
logS	-0.11	ALOGPS
pKa (Strongest Acidic)	1.39	ChemAxon
pKa (Strongest Basic)	8.46	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	48.88 m³·mol⁻¹	ChemAxon
Polarizability	21.27 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]+	154.63	31661259
DarkChem	[M-H]-	149.554	31661259
DeepCCS	[M+H]+	149.488	30932474
DeepCCS	[M-H]-	147.11	30932474
DeepCCS	[M-2H]-	181.656	30932474
DeepCCS	[M+Na]+	156.577	30932474
AllCCS	[M+H]+	151.7	32859911
AllCCS	[M+H-H2O]+	148.1	32859911
AllCCS	[M+NH4]+	155.1	32859911
AllCCS	[M+Na]+	156.0	32859911
AllCCS	[M-H]-	149.0	32859911
AllCCS	[M+Na-2H]-	149.2	32859911
AllCCS	[M+HCOO]-	149.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(1-Deoxy-1-fructosyl)glycine	OC[C@H]1OC(O)(CNCC(O)=O)[C@@H](O)[C@@H]1O	3517.0	Standard polar	33892256
N-(1-Deoxy-1-fructosyl)glycine	OC[C@H]1OC(O)(CNCC(O)=O)[C@@H](O)[C@@H]1O	2058.6	Standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine	OC[C@H]1OC(O)(CNCC(O)=O)[C@@H](O)[C@@H]1O	2157.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(1-Deoxy-1-fructosyl)glycine,1TMS,isomer #1	C[Si](C)(C)OC[C@H]1OC(O)(CNCC(=O)O)[C@@H](O)[C@@H]1O	2165.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,1TMS,isomer #2	C[Si](C)(C)OC1(CNCC(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O	2192.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,1TMS,isomer #3	C[Si](C)(C)OC(=O)CNCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O	2134.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,1TMS,isomer #4	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](CO)OC1(O)CNCC(=O)O	2196.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,1TMS,isomer #5	C[Si](C)(C)O[C@H]1[C@H](O)C(O)(CNCC(=O)O)O[C@@H]1CO	2184.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,1TMS,isomer #6	C[Si](C)(C)N(CC(=O)O)CC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O	2233.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,2TMS,isomer #1	C[Si](C)(C)OC[C@H]1OC(CNCC(=O)O)(O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2185.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,2TMS,isomer #10	C[Si](C)(C)OC(=O)CNCC1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O	2166.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,2TMS,isomer #11	C[Si](C)(C)OC(=O)CNCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C	2175.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,2TMS,isomer #12	C[Si](C)(C)OC(=O)CN(CC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)[Si](C)(C)C	2216.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,2TMS,isomer #13	C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](CO)OC1(O)CNCC(=O)O	2196.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,2TMS,isomer #14	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](CO)OC1(O)CN(CC(=O)O)[Si](C)(C)C	2256.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,2TMS,isomer #15	C[Si](C)(C)O[C@H]1[C@H](O)C(O)(CN(CC(=O)O)[Si](C)(C)C)O[C@@H]1CO	2232.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,2TMS,isomer #2	C[Si](C)(C)OC[C@H]1OC(O)(CNCC(=O)O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2165.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,2TMS,isomer #3	C[Si](C)(C)OC[C@H]1OC(O)(CNCC(=O)O)[C@@H](O[Si](C)(C)C)[C@@H]1O	2189.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,2TMS,isomer #4	C[Si](C)(C)OC[C@H]1OC(O)(CNCC(=O)O)[C@@H](O)[C@@H]1O[Si](C)(C)C	2160.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,2TMS,isomer #5	C[Si](C)(C)OC[C@H]1OC(O)(CN(CC(=O)O)[Si](C)(C)C)[C@@H](O)[C@@H]1O	2225.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,2TMS,isomer #6	C[Si](C)(C)OC(=O)CNCC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	2163.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,2TMS,isomer #7	C[Si](C)(C)O[C@H]1[C@H](O)C(CNCC(=O)O)(O[Si](C)(C)C)O[C@@H]1CO	2199.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,2TMS,isomer #8	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](CO)OC1(CNCC(=O)O)O[Si](C)(C)C	2197.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,2TMS,isomer #9	C[Si](C)(C)OC1(CN(CC(=O)O)[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	2260.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,3TMS,isomer #1	C[Si](C)(C)OC[C@H]1OC(CNCC(=O)O[Si](C)(C)C)(O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2164.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,3TMS,isomer #10	C[Si](C)(C)OC[C@H]1OC(O)(CN(CC(=O)O)[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2234.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,3TMS,isomer #11	C[Si](C)(C)OC(=O)CNCC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O	2178.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,3TMS,isomer #12	C[Si](C)(C)OC(=O)CNCC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C	2163.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,3TMS,isomer #13	C[Si](C)(C)OC(=O)CN(CC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O)[Si](C)(C)C	2247.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,3TMS,isomer #14	C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](CO)OC1(CNCC(=O)O)O[Si](C)(C)C	2181.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,3TMS,isomer #15	C[Si](C)(C)O[C@H]1[C@H](O)C(CN(CC(=O)O)[Si](C)(C)C)(O[Si](C)(C)C)O[C@@H]1CO	2256.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,3TMS,isomer #16	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](CO)OC1(CN(CC(=O)O)[Si](C)(C)C)O[Si](C)(C)C	2261.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,3TMS,isomer #17	C[Si](C)(C)OC(=O)CNCC1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2175.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,3TMS,isomer #18	C[Si](C)(C)OC(=O)CN(CC1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	2229.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,3TMS,isomer #19	C[Si](C)(C)OC(=O)CN(CC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2235.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,3TMS,isomer #2	C[Si](C)(C)OC[C@H]1OC(CNCC(=O)O)(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2191.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,3TMS,isomer #20	C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](CO)OC1(O)CN(CC(=O)O)[Si](C)(C)C	2239.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,3TMS,isomer #3	C[Si](C)(C)OC[C@H]1OC(CNCC(=O)O)(O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2186.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,3TMS,isomer #4	C[Si](C)(C)OC[C@H]1OC(CN(CC(=O)O)[Si](C)(C)C)(O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2261.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,3TMS,isomer #5	C[Si](C)(C)OC[C@H]1OC(O)(CNCC(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2191.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,3TMS,isomer #6	C[Si](C)(C)OC[C@H]1OC(O)(CNCC(=O)O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2160.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,3TMS,isomer #7	C[Si](C)(C)OC[C@H]1OC(O)(CN(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H](O)[C@@H]1O	2229.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,3TMS,isomer #8	C[Si](C)(C)OC[C@H]1OC(O)(CNCC(=O)O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2178.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,3TMS,isomer #9	C[Si](C)(C)OC[C@H]1OC(O)(CN(CC(=O)O)[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2258.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,4TMS,isomer #1	C[Si](C)(C)OC[C@H]1OC(CNCC(=O)O[Si](C)(C)C)(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2174.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,4TMS,isomer #10	C[Si](C)(C)OC[C@H]1OC(O)(CN(CC(=O)O)[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2231.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,4TMS,isomer #11	C[Si](C)(C)OC(=O)CNCC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2146.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,4TMS,isomer #12	C[Si](C)(C)OC(=O)CN(CC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	2231.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,4TMS,isomer #13	C[Si](C)(C)OC(=O)CN(CC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2234.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,4TMS,isomer #14	C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](CO)OC1(CN(CC(=O)O)[Si](C)(C)C)O[Si](C)(C)C	2249.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,4TMS,isomer #15	C[Si](C)(C)OC(=O)CN(CC1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2222.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,4TMS,isomer #2	C[Si](C)(C)OC[C@H]1OC(CNCC(=O)O[Si](C)(C)C)(O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2160.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,4TMS,isomer #3	C[Si](C)(C)OC[C@H]1OC(CN(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)(O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2228.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,4TMS,isomer #4	C[Si](C)(C)OC[C@H]1OC(CNCC(=O)O)(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2180.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,4TMS,isomer #5	C[Si](C)(C)OC[C@H]1OC(CN(CC(=O)O)[Si](C)(C)C)(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2254.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,4TMS,isomer #6	C[Si](C)(C)OC[C@H]1OC(CN(CC(=O)O)[Si](C)(C)C)(O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2241.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,4TMS,isomer #7	C[Si](C)(C)OC[C@H]1OC(O)(CNCC(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2162.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,4TMS,isomer #8	C[Si](C)(C)OC[C@H]1OC(O)(CN(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2225.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,4TMS,isomer #9	C[Si](C)(C)OC[C@H]1OC(O)(CN(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2215.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,5TMS,isomer #1	C[Si](C)(C)OC[C@H]1OC(CNCC(=O)O[Si](C)(C)C)(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2171.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,5TMS,isomer #2	C[Si](C)(C)OC[C@H]1OC(CN(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2242.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,5TMS,isomer #3	C[Si](C)(C)OC[C@H]1OC(CN(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)(O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2229.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,5TMS,isomer #4	C[Si](C)(C)OC[C@H]1OC(CN(CC(=O)O)[Si](C)(C)C)(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2261.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,5TMS,isomer #5	C[Si](C)(C)OC[C@H]1OC(O)(CN(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2228.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,5TMS,isomer #6	C[Si](C)(C)OC(=O)CN(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	2250.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,6TMS,isomer #1	C[Si](C)(C)OC[C@H]1OC(CN(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2295.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,6TMS,isomer #1	C[Si](C)(C)OC[C@H]1OC(CN(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2252.6	Standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1OC(O)(CNCC(=O)O)[C@@H](O)[C@@H]1O	2413.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1(CNCC(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O	2445.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CNCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O	2365.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](CO)OC1(O)CNCC(=O)O	2421.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)C(O)(CNCC(=O)O)O[C@@H]1CO	2410.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CC(=O)O)CC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O	2463.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1OC(CNCC(=O)O)(O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	2652.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CNCC1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	2636.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)CNCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	2646.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)CN(CC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)[Si](C)(C)C(C)(C)C	2676.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)OC1(O)CNCC(=O)O	2655.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](CO)OC1(O)CN(CC(=O)O)[Si](C)(C)C(C)(C)C	2726.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)C(O)(CN(CC(=O)O)[Si](C)(C)C(C)(C)C)O[C@@H]1CO	2712.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1OC(O)(CNCC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	2628.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1OC(O)(CNCC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	2660.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1OC(O)(CNCC(=O)O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	2623.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1OC(O)(CN(CC(=O)O)[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	2709.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CNCC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	2632.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)C(CNCC(=O)O)(O[Si](C)(C)C(C)(C)C)O[C@@H]1CO	2664.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](CO)OC1(CNCC(=O)O)O[Si](C)(C)C(C)(C)C	2665.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1(CN(CC(=O)O)[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	2732.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1OC(CNCC(=O)O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	2881.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[C@H]1OC(O)(CN(CC(=O)O)[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	2924.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)CNCC1(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	2889.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)CNCC1(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	2883.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)CN(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	2938.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)OC1(CNCC(=O)O)O[Si](C)(C)C(C)(C)C	2877.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)C(CN(CC(=O)O)[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)O[C@@H]1CO	2954.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](CO)OC1(CN(CC(=O)O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2960.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)CNCC1(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	2887.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)CN(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	2935.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)CN(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	2948.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1OC(CNCC(=O)O)(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	2891.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)OC1(O)CN(CC(=O)O)[Si](C)(C)C(C)(C)C	2954.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1OC(CNCC(=O)O)(O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	2877.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1OC(CN(CC(=O)O)[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	2946.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1OC(O)(CNCC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	2898.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@H]1OC(O)(CNCC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	2872.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@H]1OC(O)(CN(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	2909.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@H]1OC(O)(CNCC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	2868.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC[C@H]1OC(O)(CN(CC(=O)O)[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	2965.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1OC(CNCC(=O)O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3085.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[C@H]1OC(O)(CN(CC(=O)O)[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	3148.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)CNCC1(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	3061.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)CN(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	3168.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)CN(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	3168.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)OC1(CN(CC(=O)O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3177.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)CN(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	3155.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1OC(CNCC(=O)O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3077.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1OC(CN(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3155.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1OC(CNCC(=O)O)(O[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	3069.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1OC(CN(CC(=O)O)[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3172.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@H]1OC(CN(CC(=O)O)[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3155.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@H]1OC(O)(CNCC(=O)O[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	3094.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@H]1OC(O)(CN(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3157.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC[C@H]1OC(O)(CN(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3125.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1OC(CNCC(=O)O[Si](C)(C)C(C)(C)C)(O[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	3250.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1OC(CN(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3329.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1OC(CN(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3321.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1OC(CN(CC(=O)O)[Si](C)(C)C(C)(C)C)(O[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	3357.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1OC(O)(CN(CC(=O)O[Si](C)(C)C(C)(C)C)[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	3303.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)glycine,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CN(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	3334.4	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)glycine GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-9110000000-f7dd00056d5695787de3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(1-Deoxy-1-fructosyl)glycine GC-MS (5 TMS) - 70eV, Positive	splash10-03di-2900140000-a51033e1123c5727d025	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(1-Deoxy-1-fructosyl)glycine 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)glycine 10V, Positive-QTOF	splash10-000i-9680000000-0c8a16482ac9127c8676	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)glycine 20V, Positive-QTOF	splash10-007c-9740000000-fc6f5d81c78c09ce4c4e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)glycine 40V, Positive-QTOF	splash10-0006-9000000000-af64521d066d4d1da313	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)glycine 10V, Negative-QTOF	splash10-000i-4490000000-c4b82de35e51fd4fad21	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)glycine 20V, Negative-QTOF	splash10-00dr-9350000000-259ae05925098259e201	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)glycine 40V, Negative-QTOF	splash10-006x-9000000000-4e8724cb8113c71e7f45	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)glycine 10V, Positive-QTOF	splash10-0fe0-0090000000-47d0dfa1e40814742016	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)glycine 20V, Positive-QTOF	splash10-0079-6970000000-ff44f4e65c43193f1024	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)glycine 40V, Positive-QTOF	splash10-000f-9100000000-28a67d2f350cd92e9bf4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)glycine 10V, Negative-QTOF	splash10-000i-1390000000-f23b558d556e7fbb252f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)glycine 20V, Negative-QTOF	splash10-00n0-2930000000-6645bc4c243931337a4b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)glycine 40V, Negative-QTOF	splash10-0ab9-9300000000-b4f15f0e6f685a6ece2a	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹³C 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

FDB016999

KNApSAcK ID

Not Available

Chemspider ID

35014485

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752250

PDB ID

Not Available

ChEBI ID

143247

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)glycine (HMDB0037848)

MOL for HMDB0037848 (N-(1-Deoxy-1-fructosyl)glycine)

3D MOL for HMDB0037848 (N-(1-Deoxy-1-fructosyl)glycine)

3D SDF for HMDB0037848 (N-(1-Deoxy-1-fructosyl)glycine)

3D-SDF for HMDB0037848 (N-(1-Deoxy-1-fructosyl)glycine)

PDB for HMDB0037848 (N-(1-Deoxy-1-fructosyl)glycine)

3D PDB for HMDB0037848 (N-(1-Deoxy-1-fructosyl)glycine)

SMILES for HMDB0037848 (N-(1-Deoxy-1-fructosyl)glycine)

INCHI for HMDB0037848 (N-(1-Deoxy-1-fructosyl)glycine)

Structure for HMDB0037848 (N-(1-Deoxy-1-fructosyl)glycine)

3D Structure for HMDB0037848 (N-(1-Deoxy-1-fructosyl)glycine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra