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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:05:51 UTC

Update Date

2022-03-07 02:55:32 UTC

HMDB ID

HMDB0037839

Secondary Accession Numbers

HMDB37839

Metabolite Identification

Common Name

N-(1-Deoxy-1-fructosyl)histidine

Description

N-(1-Deoxy-1-fructosyl)histidine belongs to the class of organic compounds known as histidine and derivatives. Histidine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on N-(1-Deoxy-1-fructosyl)histidine.

Structure

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

HMDB0037839
     RDKit          3D
N-(1-Deoxy-1-fructosyl)histidine
 41 42  0  0  0  0  0  0  0  0999 V2000
    1.5766   -2.2014   -2.2369 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.5251   -1.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6606   -1.8030   -1.5340 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6949   -0.5839   -0.4706 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4817   -0.3123    0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7446    0.3841    0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9922   -0.0342    0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.0066   -0.2394 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0227    2.1013   -0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7864    1.7566    0.1314 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821   -0.6775   -0.4386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315   -0.6803    0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7808   -0.2815    0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3054   -0.2540    2.0937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9293    0.9916    0.2486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1207    1.0830   -0.4088 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9233    2.2786    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1403    2.1682    1.3853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8765   -0.1974   -0.1631 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7342   -0.5521   -1.1605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6384   -1.1431   -0.0861 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0224   -2.3302    0.5288 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0927   -2.6849   -1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8305    0.4540   -1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7660   -1.2599    1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    0.3513    1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3758   -1.0496    0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7991    0.9658   -0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3549    3.0899   -0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0896   -1.4731   -1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3307   -1.7571    1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223   -0.0990    1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8145    0.5089    2.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9698    1.1089   -1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8807    2.3034   -0.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490    3.2193   -0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6205    2.9948    1.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3024   -0.1499    0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0120   -1.5046   -1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2094   -1.2259   -1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2979   -2.9860    0.3971 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 10  6  1  0
 21 13  1  0
  3 23  1  0
  4 24  1  6
  5 25  1  0
  5 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 14 33  1  0
 16 34  1  6
 17 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  1
 20 39  1  0
 21 40  1  6
 22 41  1  0
M  END

  Mrv0541 01231304302D          

 22 23  0  0  0  0            999 V2000
    2.3004   -3.1742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6330   -3.6592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8879   -4.4437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7129   -4.4437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9678   -3.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7524   -3.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1978   -5.1112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   -5.1112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8483   -3.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2352   -3.9563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4445   -2.7191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1895   -1.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3645   -1.9345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1096   -2.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7770   -3.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7770   -4.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0625   -4.4415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0625   -5.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3481   -5.6790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7770   -5.6790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3481   -4.0290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5512   -4.2425    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  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 17 21  1  1  0  0  0
  5 22  1  0  0  0  0
 22 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037839

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1OC(O)(CN[C@@H](CC2=CNC=N2)C(O)=O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H19N3O7/c16-3-8-9(17)10(18)12(21,22-8)4-14-7(11(19)20)1-6-2-13-5-15-6/h2,5,7-10,14,16-18,21H,1,3-4H2,(H,13,15)(H,19,20)/t7-,8+,9+,10-,12?/m0/s1

> <INCHI_KEY>
UCRYORFHYVRBIO-PPNLDZOPSA-N

> <FORMULA>
C12H19N3O7

> <MOLECULAR_WEIGHT>
317.2952

> <EXACT_MASS>
317.122299977

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
30.050007974601645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-(1H-imidazol-4-yl)-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl}amino)propanoic acid

> <ALOGPS_LOGP>
-2.28

> <JCHEM_LOGP>
-5.3329381208729405

> <ALOGPS_LOGS>
-0.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.717992841748618

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2853913277303324

> <JCHEM_PKA_STRONGEST_BASIC>
8.462954672987092

> <JCHEM_POLAR_SURFACE_AREA>
168.16

> <JCHEM_REFRACTIVITY>
70.36739999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.97e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-(1H-imidazol-4-yl)-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl}amino)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037839
     RDKit          3D
N-(1-Deoxy-1-fructosyl)histidine
 41 42  0  0  0  0  0  0  0  0999 V2000
    1.5766   -2.2014   -2.2369 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.5251   -1.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6606   -1.8030   -1.5340 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6949   -0.5839   -0.4706 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4817   -0.3123    0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7446    0.3841    0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9922   -0.0342    0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.0066   -0.2394 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0227    2.1013   -0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7864    1.7566    0.1314 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821   -0.6775   -0.4386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315   -0.6803    0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7808   -0.2815    0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3054   -0.2540    2.0937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9293    0.9916    0.2486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1207    1.0830   -0.4088 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9233    2.2786    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1403    2.1682    1.3853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8765   -0.1974   -0.1631 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7342   -0.5521   -1.1605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6384   -1.1431   -0.0861 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0224   -2.3302    0.5288 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0927   -2.6849   -1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8305    0.4540   -1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7660   -1.2599    1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    0.3513    1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3758   -1.0496    0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7991    0.9658   -0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3549    3.0899   -0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0896   -1.4731   -1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3307   -1.7571    1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223   -0.0990    1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8145    0.5089    2.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9698    1.1089   -1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8807    2.3034   -0.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490    3.2193   -0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6205    2.9948    1.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3024   -0.1499    0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0120   -1.5046   -1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2094   -1.2259   -1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2979   -2.9860    0.3971 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 10  6  1  0
 21 13  1  0
  3 23  1  0
  4 24  1  6
  5 25  1  0
  5 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 14 33  1  0
 16 34  1  6
 17 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  1
 20 39  1  0
 21 40  1  6
 22 41  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       4.294  -5.925   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.048  -6.831   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.524  -8.295   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.064  -8.295   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.540  -6.831   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       7.004  -6.355   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       5.969  -9.541   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.619  -9.541   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.583  -6.355   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.439  -7.385   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      12.030  -5.076   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      11.554  -3.611   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      10.014  -3.611   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       9.538  -5.076   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.784  -5.981   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.784  -7.521   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.450  -8.291   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.450  -9.831   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.116 -10.601   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      10.784 -10.601   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0       8.116  -7.521   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       6.629  -7.919   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   22                                             
CONECT    6    5                                                            
CONECT    7    4                                                            
CONECT    8    3                                                            
CONECT    9    2   10                                                       
CONECT   10    9                                                            
CONECT   11   12   15                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   11   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   17   22                                                       
CONECT   22    5   21                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0037839
HETATM    1  O1  UNL     1       1.577  -2.201  -2.237  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.292  -1.525  -1.412  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.661  -1.803  -1.534  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.695  -0.584  -0.471  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.482  -0.312   0.716  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.745   0.384   0.361  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.992  -0.034   0.124  1.00  0.00           C  
HETATM    8  N1  UNL     1       5.793   1.007  -0.239  1.00  0.00           N  
HETATM    9  C6  UNL     1       5.023   2.101  -0.225  1.00  0.00           C  
HETATM   10  N2  UNL     1       3.786   1.757   0.131  1.00  0.00           N  
HETATM   11  N3  UNL     1       0.282  -0.677  -0.439  1.00  0.00           N  
HETATM   12  C7  UNL     1      -0.331  -0.680   0.836  1.00  0.00           C  
HETATM   13  C8  UNL     1      -1.781  -0.281   0.789  1.00  0.00           C  
HETATM   14  O3  UNL     1      -2.305  -0.254   2.094  1.00  0.00           O  
HETATM   15  O4  UNL     1      -1.929   0.992   0.249  1.00  0.00           O  
HETATM   16  C9  UNL     1      -3.121   1.083  -0.409  1.00  0.00           C  
HETATM   17  C10 UNL     1      -3.923   2.279   0.009  1.00  0.00           C  
HETATM   18  O5  UNL     1      -4.140   2.168   1.385  1.00  0.00           O  
HETATM   19  C11 UNL     1      -3.877  -0.197  -0.163  1.00  0.00           C  
HETATM   20  O6  UNL     1      -4.734  -0.552  -1.161  1.00  0.00           O  
HETATM   21  C12 UNL     1      -2.638  -1.143  -0.086  1.00  0.00           C  
HETATM   22  O7  UNL     1      -3.022  -2.330   0.529  1.00  0.00           O  
HETATM   23  H1  UNL     1       4.093  -2.685  -1.298  1.00  0.00           H  
HETATM   24  H2  UNL     1       1.831   0.454  -1.107  1.00  0.00           H  
HETATM   25  H3  UNL     1       2.766  -1.260   1.237  1.00  0.00           H  
HETATM   26  H4  UNL     1       2.011   0.351   1.474  1.00  0.00           H  
HETATM   27  H5  UNL     1       5.376  -1.050   0.217  1.00  0.00           H  
HETATM   28  H6  UNL     1       6.799   0.966  -0.474  1.00  0.00           H  
HETATM   29  H7  UNL     1       5.355   3.090  -0.475  1.00  0.00           H  
HETATM   30  H8  UNL     1      -0.090  -1.473  -1.060  1.00  0.00           H  
HETATM   31  H9  UNL     1      -0.331  -1.757   1.173  1.00  0.00           H  
HETATM   32  H10 UNL     1       0.122  -0.099   1.621  1.00  0.00           H  
HETATM   33  H11 UNL     1      -1.815   0.509   2.527  1.00  0.00           H  
HETATM   34  H12 UNL     1      -2.970   1.109  -1.532  1.00  0.00           H  
HETATM   35  H13 UNL     1      -4.881   2.303  -0.536  1.00  0.00           H  
HETATM   36  H14 UNL     1      -3.349   3.219  -0.198  1.00  0.00           H  
HETATM   37  H15 UNL     1      -4.621   2.995   1.696  1.00  0.00           H  
HETATM   38  H16 UNL     1      -4.302  -0.150   0.860  1.00  0.00           H  
HETATM   39  H17 UNL     1      -5.012  -1.505  -1.021  1.00  0.00           H  
HETATM   40  H18 UNL     1      -2.209  -1.226  -1.070  1.00  0.00           H  
HETATM   41  H19 UNL     1      -2.298  -2.986   0.397  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   23
CONECT    4    5   11   24
CONECT    5    6   25   26
CONECT    6    7    7   10
CONECT    7    8   27
CONECT    8    9   28
CONECT    9   10   10   29
CONECT   11   12   30
CONECT   12   13   31   32
CONECT   13   14   15   21
CONECT   14   33
CONECT   15   16
CONECT   16   17   19   34
CONECT   17   18   35   36
CONECT   18   37
CONECT   19   20   21   38
CONECT   20   39
CONECT   21   22   40
CONECT   22   41
END

HMDB0037839
     RDKit          3D
N-(1-Deoxy-1-fructosyl)histidine
 41 42  0  0  0  0  0  0  0  0999 V2000
    1.5766   -2.2014   -2.2369 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.5251   -1.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6606   -1.8030   -1.5340 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6949   -0.5839   -0.4706 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4817   -0.3123    0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7446    0.3841    0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9922   -0.0342    0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.0066   -0.2394 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0227    2.1013   -0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7864    1.7566    0.1314 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821   -0.6775   -0.4386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315   -0.6803    0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7808   -0.2815    0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3054   -0.2540    2.0937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9293    0.9916    0.2486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1207    1.0830   -0.4088 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9233    2.2786    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1403    2.1682    1.3853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8765   -0.1974   -0.1631 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7342   -0.5521   -1.1605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6384   -1.1431   -0.0861 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0224   -2.3302    0.5288 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0927   -2.6849   -1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8305    0.4540   -1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7660   -1.2599    1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    0.3513    1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3758   -1.0496    0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7991    0.9658   -0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3549    3.0899   -0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0896   -1.4731   -1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3307   -1.7571    1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223   -0.0990    1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8145    0.5089    2.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9698    1.1089   -1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8807    2.3034   -0.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490    3.2193   -0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6205    2.9948    1.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3024   -0.1499    0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0120   -1.5046   -1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2094   -1.2259   -1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2979   -2.9860    0.3971 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 10  6  1  0
 21 13  1  0
  3 23  1  0
  4 24  1  6
  5 25  1  0
  5 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 14 33  1  0
 16 34  1  6
 17 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  1
 20 39  1  0
 21 40  1  6
 22 41  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

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

Chemical Formula

C₁₂H₁₉N₃O₇

Average Molecular Weight

317.2952

Monoisotopic Molecular Weight

317.122299977

IUPAC Name

(2S)-3-(1H-imidazol-4-yl)-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl}amino)propanoic acid

Traditional Name

(2S)-3-(1H-imidazol-4-yl)-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl}amino)propanoic acid

CAS Registry Number

25020-13-7

SMILES

OC[C@H]1OC(O)(CN[C@@H](CC2=CNC=N2)C(O)=O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C12H19N3O7/c16-3-8-9(17)10(18)12(21,22-8)4-14-7(11(19)20)1-6-2-13-5-15-6/h2,5,7-10,14,16-18,21H,1,3-4H2,(H,13,15)(H,19,20)/t7-,8+,9+,10-,12?/m0/s1

InChI Key

UCRYORFHYVRBIO-PPNLDZOPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as histidine and derivatives. Histidine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Histidine and derivatives

Alternative Parents

Substituents

Histidine or derivatives
C-glycosyl compound
Glycosyl compound
Alpha-amino acid
Pentose monosaccharide
L-alpha-amino acid
Imidazolyl carboxylic acid derivative
Aralkylamine
Monosaccharide
Azole
Imidazole
Tetrahydrofuran
Heteroaromatic compound
Secondary alcohol
Amino acid
Hemiacetal
Oxacycle
Secondary amine
Azacycle
Polyol
Organoheterocyclic compound
Carboxylic acid
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Amine
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0037839)

Food

Food (HMDB: HMDB0037839)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037839)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	130 °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	39.7 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-5.3	ChemAxon
logS	-0.9	ALOGPS
pKa (Strongest Acidic)	1.29	ChemAxon
pKa (Strongest Basic)	8.46	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	168.16 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	70.37 m³·mol⁻¹	ChemAxon
Polarizability	30.05 Å³	ChemAxon
Number of Rings	2	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]+	172.046	31661259
DarkChem	[M-H]-	168.878	31661259
DeepCCS	[M+H]+	164.412	30932474
DeepCCS	[M-H]-	162.051	30932474
DeepCCS	[M-2H]-	196.348	30932474
DeepCCS	[M+Na]+	171.692	30932474
AllCCS	[M+H]+	173.2	32859911
AllCCS	[M+H-H2O]+	170.1	32859911
AllCCS	[M+NH4]+	176.1	32859911
AllCCS	[M+Na]+	177.0	32859911
AllCCS	[M-H]-	171.0	32859911
AllCCS	[M+Na-2H]-	170.8	32859911
AllCCS	[M+HCOO]-	170.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(1-Deoxy-1-fructosyl)histidine	OC[C@H]1OC(O)(CN[C@@H](CC2=CNC=N2)C(O)=O)[C@@H](O)[C@@H]1O	3624.8	Standard polar	33892256
N-(1-Deoxy-1-fructosyl)histidine	OC[C@H]1OC(O)(CN[C@@H](CC2=CNC=N2)C(O)=O)[C@@H](O)[C@@H]1O	2196.5	Standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine	OC[C@H]1OC(O)(CN[C@@H](CC2=CNC=N2)C(O)=O)[C@@H](O)[C@@H]1O	3079.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(1-Deoxy-1-fructosyl)histidine,1TMS,isomer #1	C[Si](C)(C)OC[C@H]1OC(O)(CN[C@@H](CC2=C[NH]C=N2)C(=O)O)[C@@H](O)[C@@H]1O	2890.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,1TMS,isomer #2	C[Si](C)(C)OC1(CN[C@@H](CC2=C[NH]C=N2)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O	2885.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,1TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O	2817.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,1TMS,isomer #4	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](CO)OC1(O)CN[C@@H](CC1=C[NH]C=N1)C(=O)O	2879.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,1TMS,isomer #5	C[Si](C)(C)O[C@H]1[C@H](O)C(O)(CN[C@@H](CC2=C[NH]C=N2)C(=O)O)O[C@@H]1CO	2875.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,1TMS,isomer #6	C[Si](C)(C)N(CC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)[C@@H](CC1=C[NH]C=N1)C(=O)O	2881.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,1TMS,isomer #7	C[Si](C)(C)N1C=NC(C[C@H](NCC2(O)O[C@H](CO)[C@@H](O)[C@@H]2O)C(=O)O)=C1	3019.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,2TMS,isomer #1	C[Si](C)(C)OC[C@H]1OC(CN[C@@H](CC2=C[NH]C=N2)C(=O)O)(O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2866.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,2TMS,isomer #10	C[Si](C)(C)OC1(CN([C@@H](CC2=C[NH]C=N2)C(=O)O)[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	2878.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,2TMS,isomer #11	C[Si](C)(C)OC1(CN[C@@H](CC2=CN([Si](C)(C)C)C=N2)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O	2989.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,2TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)NCC1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O	2825.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,2TMS,isomer #13	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C	2816.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,2TMS,isomer #14	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O	2950.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,2TMS,isomer #15	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)N(CC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)[Si](C)(C)C	2820.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,2TMS,isomer #16	C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](CO)OC1(O)CN[C@@H](CC1=C[NH]C=N1)C(=O)O	2854.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,2TMS,isomer #17	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](CO)OC1(O)CN([C@@H](CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C	2858.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,2TMS,isomer #18	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](CO)OC1(O)CN[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O	2983.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,2TMS,isomer #19	C[Si](C)(C)O[C@H]1[C@H](O)C(O)(CN([C@@H](CC2=C[NH]C=N2)C(=O)O)[Si](C)(C)C)O[C@@H]1CO	2841.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,2TMS,isomer #2	C[Si](C)(C)OC[C@H]1OC(O)(CN[C@@H](CC2=C[NH]C=N2)C(=O)O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2834.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,2TMS,isomer #20	C[Si](C)(C)O[C@H]1[C@H](O)C(O)(CN[C@@H](CC2=CN([Si](C)(C)C)C=N2)C(=O)O)O[C@@H]1CO	2970.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,2TMS,isomer #21	C[Si](C)(C)N(CC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O	3013.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,2TMS,isomer #3	C[Si](C)(C)OC[C@H]1OC(O)(CN[C@@H](CC2=C[NH]C=N2)C(=O)O)[C@@H](O[Si](C)(C)C)[C@@H]1O	2868.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,2TMS,isomer #4	C[Si](C)(C)OC[C@H]1OC(O)(CN[C@@H](CC2=C[NH]C=N2)C(=O)O)[C@@H](O)[C@@H]1O[Si](C)(C)C	2861.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,2TMS,isomer #5	C[Si](C)(C)OC[C@H]1OC(O)(CN([C@@H](CC2=C[NH]C=N2)C(=O)O)[Si](C)(C)C)[C@@H](O)[C@@H]1O	2860.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,2TMS,isomer #6	C[Si](C)(C)OC[C@H]1OC(O)(CN[C@@H](CC2=CN([Si](C)(C)C)C=N2)C(=O)O)[C@@H](O)[C@@H]1O	2973.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,2TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)NCC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	2819.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,2TMS,isomer #8	C[Si](C)(C)O[C@H]1[C@H](O)C(CN[C@@H](CC2=C[NH]C=N2)C(=O)O)(O[Si](C)(C)C)O[C@@H]1CO	2857.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,2TMS,isomer #9	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](CO)OC1(CN[C@@H](CC1=C[NH]C=N1)C(=O)O)O[Si](C)(C)C	2857.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TMS,isomer #1	C[Si](C)(C)OC[C@H]1OC(CN[C@@H](CC2=C[NH]C=N2)C(=O)O[Si](C)(C)C)(O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2819.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TMS,isomer #10	C[Si](C)(C)OC[C@H]1OC(O)(CN[C@@H](CC2=C[NH]C=N2)C(=O)O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2849.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TMS,isomer #11	C[Si](C)(C)OC[C@H]1OC(O)(CN([C@@H](CC2=C[NH]C=N2)C(=O)O)[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2840.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TMS,isomer #12	C[Si](C)(C)OC[C@H]1OC(O)(CN[C@@H](CC2=CN([Si](C)(C)C)C=N2)C(=O)O)[C@@H](O[Si](C)(C)C)[C@@H]1O	2958.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TMS,isomer #13	C[Si](C)(C)OC[C@H]1OC(O)(CN([C@@H](CC2=C[NH]C=N2)C(=O)O)[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2819.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TMS,isomer #14	C[Si](C)(C)OC[C@H]1OC(O)(CN[C@@H](CC2=CN([Si](C)(C)C)C=N2)C(=O)O)[C@@H](O)[C@@H]1O[Si](C)(C)C	2934.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TMS,isomer #15	C[Si](C)(C)OC[C@H]1OC(O)(CN([C@@H](CC2=CN([Si](C)(C)C)C=N2)C(=O)O)[Si](C)(C)C)[C@@H](O)[C@@H]1O	2970.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TMS,isomer #16	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)NCC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O	2811.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TMS,isomer #17	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)NCC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C	2806.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TMS,isomer #18	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)NCC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	2924.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TMS,isomer #19	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)N(CC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O)[Si](C)(C)C	2837.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TMS,isomer #2	C[Si](C)(C)OC[C@H]1OC(CN[C@@H](CC2=C[NH]C=N2)C(=O)O)(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2850.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TMS,isomer #20	C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](CO)OC1(CN[C@@H](CC1=C[NH]C=N1)C(=O)O)O[Si](C)(C)C	2830.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TMS,isomer #21	C[Si](C)(C)O[C@H]1[C@H](O)C(CN([C@@H](CC2=C[NH]C=N2)C(=O)O)[Si](C)(C)C)(O[Si](C)(C)C)O[C@@H]1CO	2835.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TMS,isomer #22	C[Si](C)(C)O[C@H]1[C@H](O)C(CN[C@@H](CC2=CN([Si](C)(C)C)C=N2)C(=O)O)(O[Si](C)(C)C)O[C@@H]1CO	2941.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TMS,isomer #23	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](CO)OC1(CN([C@@H](CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C)O[Si](C)(C)C	2846.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TMS,isomer #24	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](CO)OC1(CN[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O)O[Si](C)(C)C	2942.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TMS,isomer #25	C[Si](C)(C)OC1(CN([C@@H](CC2=CN([Si](C)(C)C)C=N2)C(=O)O)[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	2987.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TMS,isomer #26	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)NCC1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2798.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TMS,isomer #27	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)NCC1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O	2915.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TMS,isomer #28	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)N(CC1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	2805.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TMS,isomer #29	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C	2917.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TMS,isomer #3	C[Si](C)(C)OC[C@H]1OC(CN[C@@H](CC2=C[NH]C=N2)C(=O)O)(O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2841.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TMS,isomer #30	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)N(CC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2814.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TMS,isomer #31	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N(CC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)[Si](C)(C)C	2947.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TMS,isomer #32	C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](CO)OC1(O)CN([C@@H](CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C	2800.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TMS,isomer #33	C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](CO)OC1(O)CN[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O	2919.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TMS,isomer #34	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](CO)OC1(O)CN([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O)[Si](C)(C)C	2973.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TMS,isomer #35	C[Si](C)(C)O[C@H]1[C@H](O)C(O)(CN([C@@H](CC2=CN([Si](C)(C)C)C=N2)C(=O)O)[Si](C)(C)C)O[C@@H]1CO	2953.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TMS,isomer #4	C[Si](C)(C)OC[C@H]1OC(CN([C@@H](CC2=C[NH]C=N2)C(=O)O)[Si](C)(C)C)(O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2869.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TMS,isomer #5	C[Si](C)(C)OC[C@H]1OC(CN[C@@H](CC2=CN([Si](C)(C)C)C=N2)C(=O)O)(O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2953.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TMS,isomer #6	C[Si](C)(C)OC[C@H]1OC(O)(CN[C@@H](CC2=C[NH]C=N2)C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2825.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TMS,isomer #7	C[Si](C)(C)OC[C@H]1OC(O)(CN[C@@H](CC2=C[NH]C=N2)C(=O)O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2811.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TMS,isomer #8	C[Si](C)(C)OC[C@H]1OC(O)(CN([C@@H](CC2=C[NH]C=N2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H](O)[C@@H]1O	2819.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TMS,isomer #9	C[Si](C)(C)OC[C@H]1OC(O)(CN[C@@H](CC2=CN([Si](C)(C)C)C=N2)C(=O)O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2914.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TMS,isomer #1	C[Si](C)(C)OC[C@H]1OC(CN[C@@H](CC2=C[NH]C=N2)C(=O)O[Si](C)(C)C)(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2803.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TMS,isomer #10	C[Si](C)(C)OC[C@H]1OC(CN([C@@H](CC2=CN([Si](C)(C)C)C=N2)C(=O)O)[Si](C)(C)C)(O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2969.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TMS,isomer #11	C[Si](C)(C)OC[C@H]1OC(O)(CN[C@@H](CC2=C[NH]C=N2)C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2793.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TMS,isomer #12	C[Si](C)(C)OC[C@H]1OC(O)(CN([C@@H](CC2=C[NH]C=N2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2816.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TMS,isomer #13	C[Si](C)(C)OC[C@H]1OC(O)(CN[C@@H](CC2=CN([Si](C)(C)C)C=N2)C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2907.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TMS,isomer #14	C[Si](C)(C)OC[C@H]1OC(O)(CN([C@@H](CC2=C[NH]C=N2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2801.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TMS,isomer #15	C[Si](C)(C)OC[C@H]1OC(O)(CN[C@@H](CC2=CN([Si](C)(C)C)C=N2)C(=O)O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2878.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TMS,isomer #16	C[Si](C)(C)OC[C@H]1OC(O)(CN([C@@H](CC2=CN([Si](C)(C)C)C=N2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H](O)[C@@H]1O	2920.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TMS,isomer #17	C[Si](C)(C)OC[C@H]1OC(O)(CN([C@@H](CC2=C[NH]C=N2)C(=O)O)[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2799.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TMS,isomer #18	C[Si](C)(C)OC[C@H]1OC(O)(CN[C@@H](CC2=CN([Si](C)(C)C)C=N2)C(=O)O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2917.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TMS,isomer #19	C[Si](C)(C)OC[C@H]1OC(O)(CN([C@@H](CC2=CN([Si](C)(C)C)C=N2)C(=O)O)[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2955.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TMS,isomer #2	C[Si](C)(C)OC[C@H]1OC(CN[C@@H](CC2=C[NH]C=N2)C(=O)O[Si](C)(C)C)(O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2788.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TMS,isomer #20	C[Si](C)(C)OC[C@H]1OC(O)(CN([C@@H](CC2=CN([Si](C)(C)C)C=N2)C(=O)O)[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2931.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TMS,isomer #21	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)NCC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2779.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TMS,isomer #22	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)NCC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O	2881.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TMS,isomer #23	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)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	2821.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TMS,isomer #24	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)NCC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C	2883.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TMS,isomer #25	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)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	2831.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TMS,isomer #26	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N(CC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O)[Si](C)(C)C	2933.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TMS,isomer #27	C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](CO)OC1(CN([C@@H](CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C)O[Si](C)(C)C	2831.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TMS,isomer #28	C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](CO)OC1(CN[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O)O[Si](C)(C)C	2898.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TMS,isomer #29	C[Si](C)(C)O[C@H]1[C@H](O)C(CN([C@@H](CC2=CN([Si](C)(C)C)C=N2)C(=O)O)[Si](C)(C)C)(O[Si](C)(C)C)O[C@@H]1CO	2943.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TMS,isomer #3	C[Si](C)(C)OC[C@H]1OC(CN([C@@H](CC2=C[NH]C=N2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)(O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2841.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TMS,isomer #30	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](CO)OC1(CN([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O)[Si](C)(C)C)O[Si](C)(C)C	2954.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TMS,isomer #31	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)NCC1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2870.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TMS,isomer #32	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)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	2793.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TMS,isomer #33	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N(CC1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	2909.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TMS,isomer #34	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N(CC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2930.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TMS,isomer #35	C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](CO)OC1(O)CN([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O)[Si](C)(C)C	2924.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TMS,isomer #4	C[Si](C)(C)OC[C@H]1OC(CN[C@@H](CC2=CN([Si](C)(C)C)C=N2)C(=O)O[Si](C)(C)C)(O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2886.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TMS,isomer #5	C[Si](C)(C)OC[C@H]1OC(CN[C@@H](CC2=C[NH]C=N2)C(=O)O)(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2824.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TMS,isomer #6	C[Si](C)(C)OC[C@H]1OC(CN([C@@H](CC2=C[NH]C=N2)C(=O)O)[Si](C)(C)C)(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2843.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TMS,isomer #7	C[Si](C)(C)OC[C@H]1OC(CN[C@@H](CC2=CN([Si](C)(C)C)C=N2)C(=O)O)(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2932.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TMS,isomer #8	C[Si](C)(C)OC[C@H]1OC(CN([C@@H](CC2=C[NH]C=N2)C(=O)O)[Si](C)(C)C)(O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2827.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TMS,isomer #9	C[Si](C)(C)OC[C@H]1OC(CN[C@@H](CC2=CN([Si](C)(C)C)C=N2)C(=O)O)(O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2922.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,5TMS,isomer #1	C[Si](C)(C)OC[C@H]1OC(CN[C@@H](CC2=C[NH]C=N2)C(=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	2775.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,5TMS,isomer #10	C[Si](C)(C)OC[C@H]1OC(CN([C@@H](CC2=CN([Si](C)(C)C)C=N2)C(=O)O)[Si](C)(C)C)(O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2943.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,5TMS,isomer #11	C[Si](C)(C)OC[C@H]1OC(O)(CN([C@@H](CC2=C[NH]C=N2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2803.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,5TMS,isomer #12	C[Si](C)(C)OC[C@H]1OC(O)(CN[C@@H](CC2=CN([Si](C)(C)C)C=N2)C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2872.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,5TMS,isomer #13	C[Si](C)(C)OC[C@H]1OC(O)(CN([C@@H](CC2=CN([Si](C)(C)C)C=N2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2919.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,5TMS,isomer #14	C[Si](C)(C)OC[C@H]1OC(O)(CN([C@@H](CC2=CN([Si](C)(C)C)C=N2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2898.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,5TMS,isomer #15	C[Si](C)(C)OC[C@H]1OC(O)(CN([C@@H](CC2=CN([Si](C)(C)C)C=N2)C(=O)O)[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2923.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,5TMS,isomer #16	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)NCC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2857.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,5TMS,isomer #17	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)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	2835.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,5TMS,isomer #18	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)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	2919.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,5TMS,isomer #19	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)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	2925.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,5TMS,isomer #2	C[Si](C)(C)OC[C@H]1OC(CN([C@@H](CC2=C[NH]C=N2)C(=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	2843.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,5TMS,isomer #20	C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](CO)OC1(CN([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O)[Si](C)(C)C)O[Si](C)(C)C	2945.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,5TMS,isomer #21	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)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	2899.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,5TMS,isomer #3	C[Si](C)(C)OC[C@H]1OC(CN[C@@H](CC2=CN([Si](C)(C)C)C=N2)C(=O)O[Si](C)(C)C)(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2869.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,5TMS,isomer #4	C[Si](C)(C)OC[C@H]1OC(CN([C@@H](CC2=C[NH]C=N2)C(=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	2826.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,5TMS,isomer #5	C[Si](C)(C)OC[C@H]1OC(CN[C@@H](CC2=CN([Si](C)(C)C)C=N2)C(=O)O[Si](C)(C)C)(O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2856.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,5TMS,isomer #6	C[Si](C)(C)OC[C@H]1OC(CN([C@@H](CC2=CN([Si](C)(C)C)C=N2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)(O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2930.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,5TMS,isomer #7	C[Si](C)(C)OC[C@H]1OC(CN([C@@H](CC2=C[NH]C=N2)C(=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	2852.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,5TMS,isomer #8	C[Si](C)(C)OC[C@H]1OC(CN[C@@H](CC2=CN([Si](C)(C)C)C=N2)C(=O)O)(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2900.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,5TMS,isomer #9	C[Si](C)(C)OC[C@H]1OC(CN([C@@H](CC2=CN([Si](C)(C)C)C=N2)C(=O)O)[Si](C)(C)C)(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2961.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,6TMS,isomer #1	C[Si](C)(C)OC[C@H]1OC(CN([C@@H](CC2=C[NH]C=N2)C(=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	2857.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,6TMS,isomer #1	C[Si](C)(C)OC[C@H]1OC(CN([C@@H](CC2=C[NH]C=N2)C(=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	2712.9	Standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,6TMS,isomer #2	C[Si](C)(C)OC[C@H]1OC(CN[C@@H](CC2=CN([Si](C)(C)C)C=N2)C(=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	2876.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,6TMS,isomer #2	C[Si](C)(C)OC[C@H]1OC(CN[C@@H](CC2=CN([Si](C)(C)C)C=N2)C(=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	2764.2	Standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,6TMS,isomer #3	C[Si](C)(C)OC[C@H]1OC(CN([C@@H](CC2=CN([Si](C)(C)C)C=N2)C(=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	2941.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,6TMS,isomer #3	C[Si](C)(C)OC[C@H]1OC(CN([C@@H](CC2=CN([Si](C)(C)C)C=N2)C(=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	2822.5	Standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,6TMS,isomer #4	C[Si](C)(C)OC[C@H]1OC(CN([C@@H](CC2=CN([Si](C)(C)C)C=N2)C(=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	2920.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,6TMS,isomer #4	C[Si](C)(C)OC[C@H]1OC(CN([C@@H](CC2=CN([Si](C)(C)C)C=N2)C(=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	2792.2	Standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,6TMS,isomer #5	C[Si](C)(C)OC[C@H]1OC(CN([C@@H](CC2=CN([Si](C)(C)C)C=N2)C(=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	2963.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,6TMS,isomer #5	C[Si](C)(C)OC[C@H]1OC(CN([C@@H](CC2=CN([Si](C)(C)C)C=N2)C(=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	2805.6	Standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,6TMS,isomer #6	C[Si](C)(C)OC[C@H]1OC(O)(CN([C@@H](CC2=CN([Si](C)(C)C)C=N2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2913.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,6TMS,isomer #6	C[Si](C)(C)OC[C@H]1OC(O)(CN([C@@H](CC2=CN([Si](C)(C)C)C=N2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2787.9	Standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,6TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)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	2936.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,6TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)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	2804.2	Standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,7TMS,isomer #1	C[Si](C)(C)OC[C@H]1OC(CN([C@@H](CC2=CN([Si](C)(C)C)C=N2)C(=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	2975.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,7TMS,isomer #1	C[Si](C)(C)OC[C@H]1OC(CN([C@@H](CC2=CN([Si](C)(C)C)C=N2)C(=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	2822.6	Standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1OC(O)(CN[C@@H](CC2=C[NH]C=N2)C(=O)O)[C@@H](O)[C@@H]1O	3111.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1(CN[C@@H](CC2=C[NH]C=N2)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O	3117.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O	3067.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](CO)OC1(O)CN[C@@H](CC1=C[NH]C=N1)C(=O)O	3109.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)C(O)(CN[C@@H](CC2=C[NH]C=N2)C(=O)O)O[C@@H]1CO	3101.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)[C@@H](CC1=C[NH]C=N1)C(=O)O	3110.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N1C=NC(C[C@H](NCC2(O)O[C@H](CO)[C@@H](O)[C@@H]2O)C(=O)O)=C1	3286.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1OC(CN[C@@H](CC2=C[NH]C=N2)C(=O)O)(O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3296.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1(CN([C@@H](CC2=C[NH]C=N2)C(=O)O)[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	3333.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1(CN[C@@H](CC2=CN([Si](C)(C)C(C)(C)C)C=N2)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O	3467.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)NCC1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3263.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3270.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O	3423.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)N(CC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)[Si](C)(C)C(C)(C)C	3295.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,2TBDMS,isomer #16	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[C@@H](CC1=C[NH]C=N1)C(=O)O	3288.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](CO)OC1(O)CN([C@@H](CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C(C)(C)C	3320.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](CO)OC1(O)CN[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O	3461.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)C(O)(CN([C@@H](CC2=C[NH]C=N2)C(=O)O)[Si](C)(C)C(C)(C)C)O[C@@H]1CO	3318.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1OC(O)(CN[C@@H](CC2=C[NH]C=N2)C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3268.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)C(O)(CN[C@@H](CC2=CN([Si](C)(C)C(C)(C)C)C=N2)C(=O)O)O[C@@H]1CO	3452.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)N(CC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O	3492.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1OC(O)(CN[C@@H](CC2=C[NH]C=N2)C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3291.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1OC(O)(CN[C@@H](CC2=C[NH]C=N2)C(=O)O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3274.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1OC(O)(CN([C@@H](CC2=C[NH]C=N2)C(=O)O)[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3308.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@H]1OC(O)(CN[C@@H](CC2=CN([Si](C)(C)C(C)(C)C)C=N2)C(=O)O)[C@@H](O)[C@@H]1O	3464.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)NCC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	3278.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)C(CN[C@@H](CC2=C[NH]C=N2)C(=O)O)(O[Si](C)(C)C(C)(C)C)O[C@@H]1CO	3300.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](CO)OC1(CN[C@@H](CC1=C[NH]C=N1)C(=O)O)O[Si](C)(C)C(C)(C)C	3299.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1OC(CN[C@@H](CC2=C[NH]C=N2)C(=O)O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3447.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[C@H]1OC(O)(CN[C@@H](CC2=C[NH]C=N2)C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3456.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC[C@H]1OC(O)(CN([C@@H](CC2=C[NH]C=N2)C(=O)O)[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3508.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC[C@H]1OC(O)(CN[C@@H](CC2=CN([Si](C)(C)C(C)(C)C)C=N2)C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3643.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC[C@H]1OC(O)(CN([C@@H](CC2=C[NH]C=N2)C(=O)O)[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3484.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC[C@H]1OC(O)(CN[C@@H](CC2=CN([Si](C)(C)C(C)(C)C)C=N2)C(=O)O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3608.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC[C@H]1OC(O)(CN([C@@H](CC2=CN([Si](C)(C)C(C)(C)C)C=N2)C(=O)O)[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3672.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)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	3429.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)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	3428.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)NCC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	3601.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)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	3512.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1OC(CN[C@@H](CC2=C[NH]C=N2)C(=O)O)(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3457.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,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(CN[C@@H](CC1=C[NH]C=N1)C(=O)O)O[Si](C)(C)C(C)(C)C	3448.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)C(CN([C@@H](CC2=C[NH]C=N2)C(=O)O)[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)O[C@@H]1CO	3521.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)C(CN[C@@H](CC2=CN([Si](C)(C)C(C)(C)C)C=N2)C(=O)O)(O[Si](C)(C)C(C)(C)C)O[C@@H]1CO	3641.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](CO)OC1(CN([C@@H](CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3523.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](CO)OC1(CN[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O)O[Si](C)(C)C(C)(C)C	3639.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1(CN([C@@H](CC2=CN([Si](C)(C)C(C)(C)C)C=N2)C(=O)O)[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	3699.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)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	3430.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)NCC1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3595.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)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	3497.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3608.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1OC(CN[C@@H](CC2=C[NH]C=N2)C(=O)O)(O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3451.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)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	3505.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N(CC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)[Si](C)(C)C(C)(C)C	3643.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TBDMS,isomer #32	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([C@@H](CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C(C)(C)C	3499.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TBDMS,isomer #33	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[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O	3626.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](CO)OC1(O)CN([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O)[Si](C)(C)C(C)(C)C	3695.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)C(O)(CN([C@@H](CC2=CN([Si](C)(C)C(C)(C)C)C=N2)C(=O)O)[Si](C)(C)C(C)(C)C)O[C@@H]1CO	3683.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1OC(CN([C@@H](CC2=C[NH]C=N2)C(=O)O)[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3512.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1OC(CN[C@@H](CC2=CN([Si](C)(C)C(C)(C)C)C=N2)C(=O)O)(O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3633.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@H]1OC(O)(CN[C@@H](CC2=C[NH]C=N2)C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3450.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@H]1OC(O)(CN[C@@H](CC2=C[NH]C=N2)C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3443.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@H]1OC(O)(CN([C@@H](CC2=C[NH]C=N2)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3493.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC[C@H]1OC(O)(CN[C@@H](CC2=CN([Si](C)(C)C(C)(C)C)C=N2)C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3589.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1OC(CN[C@@H](CC2=C[NH]C=N2)C(=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	3593.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[C@H]1OC(CN([C@@H](CC2=CN([Si](C)(C)C(C)(C)C)C=N2)C(=O)O)[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3863.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC[C@H]1OC(O)(CN[C@@H](CC2=C[NH]C=N2)C(=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	3612.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC[C@H]1OC(O)(CN([C@@H](CC2=C[NH]C=N2)C(=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	3677.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC[C@H]1OC(O)(CN[C@@H](CC2=CN([Si](C)(C)C(C)(C)C)C=N2)C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3787.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC[C@H]1OC(O)(CN([C@@H](CC2=C[NH]C=N2)C(=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	3662.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC[C@H]1OC(O)(CN[C@@H](CC2=CN([Si](C)(C)C(C)(C)C)C=N2)C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3771.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC[C@H]1OC(O)(CN([C@@H](CC2=CN([Si](C)(C)C(C)(C)C)C=N2)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3817.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC[C@H]1OC(O)(CN([C@@H](CC2=C[NH]C=N2)C(=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	3651.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC[C@H]1OC(O)(CN[C@@H](CC2=CN([Si](C)(C)C(C)(C)C)C=N2)C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3800.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC[C@H]1OC(O)(CN([C@@H](CC2=CN([Si](C)(C)C(C)(C)C)C=N2)C(=O)O)[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3865.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1OC(CN[C@@H](CC2=C[NH]C=N2)C(=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	3595.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC[C@H]1OC(O)(CN([C@@H](CC2=CN([Si](C)(C)C(C)(C)C)C=N2)C(=O)O)[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3828.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)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	3563.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)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	3774.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)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	3685.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)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	3770.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)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	3684.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)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	3840.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TBDMS,isomer #27	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([C@@H](CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3682.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TBDMS,isomer #28	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[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O)O[Si](C)(C)C(C)(C)C	3796.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TBDMS,isomer #29	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)C(CN([C@@H](CC2=CN([Si](C)(C)C(C)(C)C)C=N2)C(=O)O)[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)O[C@@H]1CO	3870.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1OC(CN([C@@H](CC2=C[NH]C=N2)C(=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	3687.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TBDMS,isomer #30	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](CO)OC1(CN([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3873.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)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	3772.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)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	3672.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)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	3823.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)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	3846.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TBDMS,isomer #35	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([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O)[Si](C)(C)C(C)(C)C	3849.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1OC(CN[C@@H](CC2=CN([Si](C)(C)C(C)(C)C)C=N2)C(=O)O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3771.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1OC(CN[C@@H](CC2=C[NH]C=N2)C(=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	3610.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@H]1OC(CN([C@@H](CC2=C[NH]C=N2)C(=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	3695.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@H]1OC(CN[C@@H](CC2=CN([Si](C)(C)C(C)(C)C)C=N2)C(=O)O)(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3804.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@H]1OC(CN([C@@H](CC2=C[NH]C=N2)C(=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	3682.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC[C@H]1OC(CN[C@@H](CC2=CN([Si](C)(C)C(C)(C)C)C=N2)C(=O)O)(O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3801.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1OC(CN[C@@H](CC2=C[NH]C=N2)C(=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	3725.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[C@H]1OC(CN([C@@H](CC2=CN([Si](C)(C)C(C)(C)C)C=N2)C(=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	4031.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC[C@H]1OC(O)(CN([C@@H](CC2=C[NH]C=N2)C(=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	3803.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC[C@H]1OC(O)(CN[C@@H](CC2=CN([Si](C)(C)C(C)(C)C)C=N2)C(=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	3949.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,5TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC[C@H]1OC(O)(CN([C@@H](CC2=CN([Si](C)(C)C(C)(C)C)C=N2)C(=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	4011.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,5TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC[C@H]1OC(O)(CN([C@@H](CC2=CN([Si](C)(C)C(C)(C)C)C=N2)C(=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	3982.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,5TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC[C@H]1OC(O)(CN([C@@H](CC2=CN([Si](C)(C)C(C)(C)C)C=N2)C(=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	4008.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,5TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)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	3909.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,5TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)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	3811.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,5TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)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	4015.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,5TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)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	4012.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1OC(CN([C@@H](CC2=C[NH]C=N2)C(=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	3833.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,5TBDMS,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(CN([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4037.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,5TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)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	3999.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1OC(CN[C@@H](CC2=CN([Si](C)(C)C(C)(C)C)C=N2)C(=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	3929.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1OC(CN([C@@H](CC2=C[NH]C=N2)C(=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	3833.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1OC(CN[C@@H](CC2=CN([Si](C)(C)C(C)(C)C)C=N2)C(=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	3930.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@H]1OC(CN([C@@H](CC2=CN([Si](C)(C)C(C)(C)C)C=N2)C(=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	4004.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@H]1OC(CN([C@@H](CC2=C[NH]C=N2)C(=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	3834.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@H]1OC(CN[C@@H](CC2=CN([Si](C)(C)C(C)(C)C)C=N2)C(=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	3967.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)histidine,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC[C@H]1OC(CN([C@@H](CC2=CN([Si](C)(C)C(C)(C)C)C=N2)C(=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	4037.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-(1-Deoxy-1-fructosyl)histidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-9540000000-607c94427c338d71d01e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(1-Deoxy-1-fructosyl)histidine GC-MS (5 TMS) - 70eV, Positive	splash10-0006-2290032000-ad18628c20ea0abc482a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(1-Deoxy-1-fructosyl)histidine 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)histidine 10V, Positive-QTOF	splash10-014i-2829000000-61fe579e9bff6e5dc524	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)histidine 20V, Positive-QTOF	splash10-0g4i-4973000000-ede822ac5636782e2dac	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)histidine 40V, Positive-QTOF	splash10-00di-8900000000-b1ab24d42a4bc9228a61	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)histidine 10V, Negative-QTOF	splash10-014i-4469000000-3f292318bf7558ebd852	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)histidine 20V, Negative-QTOF	splash10-0v4j-3592000000-a835b37fca11deb399f9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)histidine 40V, Negative-QTOF	splash10-0006-9100000000-2057b91c8c78a9f7c446	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)histidine 10V, Positive-QTOF	splash10-0uyi-0149000000-117c17de3928bec11917	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)histidine 20V, Positive-QTOF	splash10-0fs2-1974000000-1da653a91427195b5af3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)histidine 40V, Positive-QTOF	splash10-00di-6910000000-cd16eb91c6df63764790	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)histidine 10V, Negative-QTOF	splash10-00kb-0696000000-1982f33b51294c84a6da	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)histidine 20V, Negative-QTOF	splash10-0a4i-5920000000-6379c5266825d5271c2d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)histidine 40V, Negative-QTOF	splash10-067l-9310000000-f9f1d857d47e4a8fd44d	2021-09-24	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

FDB016990

KNApSAcK ID

Not Available

Chemspider ID

35014477

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752243

PDB ID

Not Available

ChEBI ID

169016

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)histidine (HMDB0037839)

MOL for HMDB0037839 (N-(1-Deoxy-1-fructosyl)histidine)

3D MOL for HMDB0037839 (N-(1-Deoxy-1-fructosyl)histidine)

3D SDF for HMDB0037839 (N-(1-Deoxy-1-fructosyl)histidine)

3D-SDF for HMDB0037839 (N-(1-Deoxy-1-fructosyl)histidine)

PDB for HMDB0037839 (N-(1-Deoxy-1-fructosyl)histidine)

3D PDB for HMDB0037839 (N-(1-Deoxy-1-fructosyl)histidine)

SMILES for HMDB0037839 (N-(1-Deoxy-1-fructosyl)histidine)

INCHI for HMDB0037839 (N-(1-Deoxy-1-fructosyl)histidine)

Structure for HMDB0037839 (N-(1-Deoxy-1-fructosyl)histidine)

3D Structure for HMDB0037839 (N-(1-Deoxy-1-fructosyl)histidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra