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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:05:59 UTC

Update Date

2022-03-07 02:55:32 UTC

HMDB ID

HMDB0037841

Secondary Accession Numbers

HMDB37841

Metabolite Identification

Common Name

N-(1-Deoxy-1-fructosyl)methionine

Description

N-(1-Deoxy-1-fructosyl)methionine belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine 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)methionine.

Structure

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

HMDB0037841
     RDKit          3D
N-(1-Deoxy-1-fructosyl)methionine
 41 41  0  0  0  0  0  0  0  0999 V2000
    3.7568    2.8210    0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3642    1.8145   -0.9251 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118    0.0693   -0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4159   -0.1026   -0.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9370   -1.5001   -0.4211 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4993   -1.6196   -0.4851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2480   -0.9165    0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7222   -1.1608    0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0091   -2.5384    0.2063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0528   -0.6292   -1.0442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0644    0.2769   -0.9157 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0380    1.4083   -1.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1472    2.2260   -1.6278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9110    0.8128    0.5113 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1084    1.3672    0.9367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6093   -0.4952    1.2145 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9946   -0.3328    2.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4940   -2.1679    0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6896   -2.7560    1.5882 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8157   -2.2470    1.1340 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6867    2.9671    0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9505    2.2971    1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2734    3.7971    0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4667   -0.5501   -1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3350   -0.1433    0.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038    0.6287    0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0943    0.2629   -1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3151   -2.1046   -1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1580   -1.4048   -1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1078   -1.2858    1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1206    0.1694    0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4787   -2.9760   -0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0870   -0.1624   -0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0934    2.0017   -1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2022    1.0113   -2.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9611    2.8432   -0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0585    1.5114    0.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2841    1.1259    1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5798   -1.0450    1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6899   -0.2118    3.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4005   -3.0620    1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  1  0
 18 19  2  0
 18 20  1  0
 16  8  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  6
  6 29  1  0
  7 30  1  0
  7 31  1  0
  9 32  1  0
 11 33  1  1
 12 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  6
 15 38  1  0
 16 39  1  1
 17 40  1  0
 20 41  1  0
M  END


  Mrv0541 01231308382D          

 20 20  0  0  0  0            999 V2000
   -3.2506   -0.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9180   -0.7017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6631   -1.4862    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8381   -1.4862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5832   -0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7986   -0.4467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3532   -2.1537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1480   -2.1537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7027   -0.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3158   -0.9988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2260   -0.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2260   -1.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4885   -1.4840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4885   -2.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2029   -2.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2260   -2.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2029   -1.0715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9998   -1.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9405    0.1660    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9405    0.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  1  0  0  0
  3  8  1  6  0  0  0
  2  9  1  1  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 13 17  1  1  0  0  0
  5 18  1  0  0  0  0
 18 17  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037841

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H21NO7S/c1-20-3-2-6(10(16)17)12-5-11(18)9(15)8(14)7(4-13)19-11/h6-9,12-15,18H,2-5H2,1H3,(H,16,17)/t6-,7+,8+,9-,11?/m0/s1

> <INCHI_KEY>
KEGDHFMPWJTRFP-ZVSNZSLMSA-N

> <FORMULA>
C11H21NO7S

> <MOLECULAR_WEIGHT>
311.352

> <EXACT_MASS>
311.103872721

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
30.00026274415524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.26

> <JCHEM_LOGP>
-4.203496722237536

> <ALOGPS_LOGS>
-0.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.741891271337177

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5841632754457415

> <JCHEM_PKA_STRONGEST_BASIC>
8.598629308368563

> <JCHEM_POLAR_SURFACE_AREA>
139.48000000000002

> <JCHEM_REFRACTIVITY>
70.4601

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.22e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037841
     RDKit          3D
N-(1-Deoxy-1-fructosyl)methionine
 41 41  0  0  0  0  0  0  0  0999 V2000
    3.7568    2.8210    0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3642    1.8145   -0.9251 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118    0.0693   -0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4159   -0.1026   -0.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9370   -1.5001   -0.4211 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4993   -1.6196   -0.4851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2480   -0.9165    0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7222   -1.1608    0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0091   -2.5384    0.2063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0528   -0.6292   -1.0442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0644    0.2769   -0.9157 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0380    1.4083   -1.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1472    2.2260   -1.6278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9110    0.8128    0.5113 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1084    1.3672    0.9367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6093   -0.4952    1.2145 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9946   -0.3328    2.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4940   -2.1679    0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6896   -2.7560    1.5882 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8157   -2.2470    1.1340 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6867    2.9671    0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9505    2.2971    1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2734    3.7971    0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4667   -0.5501   -1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3350   -0.1433    0.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038    0.6287    0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0943    0.2629   -1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3151   -2.1046   -1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1580   -1.4048   -1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1078   -1.2858    1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1206    0.1694    0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4787   -2.9760   -0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0870   -0.1624   -0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0934    2.0017   -1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2022    1.0113   -2.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9611    2.8432   -0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0585    1.5114    0.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2841    1.1259    1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5798   -1.0450    1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6899   -0.2118    3.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4005   -3.0620    1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  1  0
 18 19  2  0
 18 20  1  0
 16  8  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  6
  6 29  1  0
  7 30  1  0
  7 31  1  0
  9 32  1  0
 11 33  1  1
 12 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  6
 15 38  1  0
 16 39  1  1
 17 40  1  0
 20 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      -6.068  -0.405   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -7.314  -1.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.838  -2.774   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.298  -2.774   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.822  -1.310   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.357  -0.834   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -4.393  -4.020   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -7.743  -4.020   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -8.778  -0.834   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -9.923  -1.864   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.422  -0.460   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.422  -2.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.912  -2.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.912  -4.310   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.245  -5.080   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.422  -5.080   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      -2.245  -2.000   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -3.733  -2.399   0.000  0.00  0.00           C+0
HETATM   19  S   UNK     0       1.756   0.310   0.000  0.00  0.00           S+0
HETATM   20  C   UNK     0       1.756   1.850   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   18                                             
CONECT    6    5                                                            
CONECT    7    4                                                            
CONECT    8    3                                                            
CONECT    9    2   10                                                       
CONECT   10    9                                                            
CONECT   11   12   19                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   13   18                                                       
CONECT   18    5   17                                                       
CONECT   19   11   20                                                       
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

COMPND    HMDB0037841
HETATM    1  C1  UNL     1       3.757   2.821   0.442  1.00  0.00           C  
HETATM    2  S1  UNL     1       4.364   1.815  -0.925  1.00  0.00           S  
HETATM    3  C2  UNL     1       3.912   0.069  -0.598  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.416  -0.103  -0.649  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.937  -1.500  -0.421  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.499  -1.620  -0.485  1.00  0.00           N  
HETATM    7  C5  UNL     1      -0.248  -0.917   0.491  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.722  -1.161   0.169  1.00  0.00           C  
HETATM    9  O1  UNL     1      -2.009  -2.538   0.206  1.00  0.00           O  
HETATM   10  O2  UNL     1      -2.053  -0.629  -1.044  1.00  0.00           O  
HETATM   11  C7  UNL     1      -3.064   0.277  -0.916  1.00  0.00           C  
HETATM   12  C8  UNL     1      -3.038   1.408  -1.915  1.00  0.00           C  
HETATM   13  O3  UNL     1      -4.147   2.226  -1.628  1.00  0.00           O  
HETATM   14  C9  UNL     1      -2.911   0.813   0.511  1.00  0.00           C  
HETATM   15  O4  UNL     1      -4.108   1.367   0.937  1.00  0.00           O  
HETATM   16  C10 UNL     1      -2.609  -0.495   1.214  1.00  0.00           C  
HETATM   17  O5  UNL     1      -1.995  -0.333   2.430  1.00  0.00           O  
HETATM   18  C11 UNL     1       2.494  -2.168   0.773  1.00  0.00           C  
HETATM   19  O6  UNL     1       1.690  -2.756   1.588  1.00  0.00           O  
HETATM   20  O7  UNL     1       3.816  -2.247   1.134  1.00  0.00           O  
HETATM   21  H1  UNL     1       2.687   2.967   0.320  1.00  0.00           H  
HETATM   22  H2  UNL     1       3.951   2.297   1.409  1.00  0.00           H  
HETATM   23  H3  UNL     1       4.273   3.797   0.479  1.00  0.00           H  
HETATM   24  H4  UNL     1       4.467  -0.550  -1.318  1.00  0.00           H  
HETATM   25  H5  UNL     1       4.335  -0.143   0.423  1.00  0.00           H  
HETATM   26  H6  UNL     1       2.004   0.629   0.077  1.00  0.00           H  
HETATM   27  H7  UNL     1       2.094   0.263  -1.653  1.00  0.00           H  
HETATM   28  H8  UNL     1       2.315  -2.105  -1.303  1.00  0.00           H  
HETATM   29  H9  UNL     1       0.158  -1.405  -1.429  1.00  0.00           H  
HETATM   30  H10 UNL     1      -0.108  -1.286   1.533  1.00  0.00           H  
HETATM   31  H11 UNL     1      -0.121   0.169   0.515  1.00  0.00           H  
HETATM   32  H12 UNL     1      -1.479  -2.976  -0.480  1.00  0.00           H  
HETATM   33  H13 UNL     1      -4.087  -0.162  -0.963  1.00  0.00           H  
HETATM   34  H14 UNL     1      -2.093   2.002  -1.867  1.00  0.00           H  
HETATM   35  H15 UNL     1      -3.202   1.011  -2.934  1.00  0.00           H  
HETATM   36  H16 UNL     1      -3.961   2.843  -0.878  1.00  0.00           H  
HETATM   37  H17 UNL     1      -2.058   1.511   0.544  1.00  0.00           H  
HETATM   38  H18 UNL     1      -4.284   1.126   1.893  1.00  0.00           H  
HETATM   39  H19 UNL     1      -3.580  -1.045   1.283  1.00  0.00           H  
HETATM   40  H20 UNL     1      -2.690  -0.212   3.140  1.00  0.00           H  
HETATM   41  H21 UNL     1       4.401  -3.062   1.005  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3
CONECT    3    4   24   25
CONECT    4    5   26   27
CONECT    5    6   18   28
CONECT    6    7   29
CONECT    7    8   30   31
CONECT    8    9   10   16
CONECT    9   32
CONECT   10   11
CONECT   11   12   14   33
CONECT   12   13   34   35
CONECT   13   36
CONECT   14   15   16   37
CONECT   15   38
CONECT   16   17   39
CONECT   17   40
CONECT   18   19   19   20
CONECT   20   41
END

HMDB0037841
     RDKit          3D
N-(1-Deoxy-1-fructosyl)methionine
 41 41  0  0  0  0  0  0  0  0999 V2000
    3.7568    2.8210    0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3642    1.8145   -0.9251 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118    0.0693   -0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4159   -0.1026   -0.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9370   -1.5001   -0.4211 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4993   -1.6196   -0.4851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2480   -0.9165    0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7222   -1.1608    0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0091   -2.5384    0.2063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0528   -0.6292   -1.0442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0644    0.2769   -0.9157 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0380    1.4083   -1.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1472    2.2260   -1.6278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9110    0.8128    0.5113 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1084    1.3672    0.9367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6093   -0.4952    1.2145 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9946   -0.3328    2.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4940   -2.1679    0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6896   -2.7560    1.5882 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8157   -2.2470    1.1340 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6867    2.9671    0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9505    2.2971    1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2734    3.7971    0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4667   -0.5501   -1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3350   -0.1433    0.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038    0.6287    0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0943    0.2629   -1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3151   -2.1046   -1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1580   -1.4048   -1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1078   -1.2858    1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1206    0.1694    0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4787   -2.9760   -0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0870   -0.1624   -0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0934    2.0017   -1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2022    1.0113   -2.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9611    2.8432   -0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0585    1.5114    0.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2841    1.1259    1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5798   -1.0450    1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6899   -0.2118    3.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4005   -3.0620    1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  1  0
 18 19  2  0
 18 20  1  0
 16  8  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  6
  6 29  1  0
  7 30  1  0
  7 31  1  0
  9 32  1  0
 11 33  1  1
 12 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  6
 15 38  1  0
 16 39  1  1
 17 40  1  0
 20 41  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-[[1-Carboxy-3-(methylthio)propyl]amino]-1-deoxyfructose, 9ci	HMDB
(2S)-4-(Methylsulfanyl)-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl}amino)butanoate	Generator
(2S)-4-(Methylsulphanyl)-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl}amino)butanoate	Generator
(2S)-4-(Methylsulphanyl)-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl}amino)butanoic acid	Generator

Chemical Formula

C₁₁H₂₁NO₇S

Average Molecular Weight

311.352

Monoisotopic Molecular Weight

311.103872721

IUPAC Name

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

Traditional Name

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

CAS Registry Number

20638-92-0

SMILES

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

InChI Identifier

InChI=1S/C11H21NO7S/c1-20-3-2-6(10(16)17)12-5-11(18)9(15)8(14)7(4-13)19-11/h6-9,12-15,18H,2-5H2,1H3,(H,16,17)/t6-,7+,8+,9-,11?/m0/s1

InChI Key

KEGDHFMPWJTRFP-ZVSNZSLMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine 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

Tyrosine and derivatives

Alternative Parents

Substituents

Tyrosine or derivatives
Phenylalanine or derivatives
3-phenylpropanoic-acid
Glycosyl compound
C-glycosyl compound
Alpha-amino acid
Pentose monosaccharide
L-alpha-amino acid
Amphetamine or derivatives
Aralkylamine
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monosaccharide
Benzenoid
Monocyclic benzene moiety
Tetrahydrofuran
Secondary alcohol
Hemiacetal
Amino acid
Carboxylic acid
Secondary aliphatic amine
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Secondary amine
Polyol
Amine
Hydrocarbon derivative
Organic nitrogen compound
Alcohol
Carbonyl group
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Primary alcohol
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Food (HMDB: HMDB0037841)

Not Available

Nutrient (HMDB: HMDB0037841)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	95 °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	62.2 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-4.2	ChemAxon
logS	-0.7	ALOGPS
pKa (Strongest Acidic)	1.58	ChemAxon
pKa (Strongest Basic)	8.6	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	8	ChemAxon
Refractivity	70.46 m³·mol⁻¹	ChemAxon
Polarizability	30 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]+	172.828	31661259
DarkChem	[M-H]-	167.537	31661259
DeepCCS	[M+H]+	171.594	30932474
DeepCCS	[M-H]-	168.473	30932474
DeepCCS	[M-2H]-	203.994	30932474
DeepCCS	[M+Na]+	180.159	30932474
AllCCS	[M+H]+	169.4	32859911
AllCCS	[M+H-H2O]+	166.5	32859911
AllCCS	[M+NH4]+	172.0	32859911
AllCCS	[M+Na]+	172.8	32859911
AllCCS	[M-H]-	168.3	32859911
AllCCS	[M+Na-2H]-	168.6	32859911
AllCCS	[M+HCOO]-	169.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(1-Deoxy-1-fructosyl)methionine	CSCC[C@H](NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(O)=O	4071.7	Standard polar	33892256
N-(1-Deoxy-1-fructosyl)methionine	CSCC[C@H](NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(O)=O	2440.7	Standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine	CSCC[C@H](NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(O)=O	2628.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(1-Deoxy-1-fructosyl)methionine,1TMS,isomer #1	CSCC[C@H](NCC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O)C(=O)O	2567.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,1TMS,isomer #2	CSCC[C@H](NCC1(O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O)C(=O)O	2543.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,1TMS,isomer #3	CSCC[C@H](NCC1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O)C(=O)O	2565.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,1TMS,isomer #4	CSCC[C@H](NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C)C(=O)O	2571.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,1TMS,isomer #5	CSCC[C@H](NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(=O)O[Si](C)(C)C	2493.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,1TMS,isomer #6	CSCC[C@@H](C(=O)O)N(CC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)[Si](C)(C)C	2539.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,2TMS,isomer #1	CSCC[C@H](NCC1(O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O)C(=O)O	2562.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,2TMS,isomer #10	CSCC[C@H](NCC1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)C(=O)O	2552.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,2TMS,isomer #11	CSCC[C@H](NCC1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O)C(=O)O[Si](C)(C)C	2486.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,2TMS,isomer #12	CSCC[C@@H](C(=O)O)N(CC1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	2548.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,2TMS,isomer #13	CSCC[C@H](NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2490.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,2TMS,isomer #14	CSCC[C@@H](C(=O)O)N(CC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2553.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,2TMS,isomer #15	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(CC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)[Si](C)(C)C	2529.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,2TMS,isomer #2	CSCC[C@H](NCC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O)C(=O)O	2570.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,2TMS,isomer #3	CSCC[C@H](NCC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C)C(=O)O	2562.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,2TMS,isomer #4	CSCC[C@H](NCC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O)C(=O)O[Si](C)(C)C	2476.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,2TMS,isomer #5	CSCC[C@@H](C(=O)O)N(CC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O)[Si](C)(C)C	2569.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,2TMS,isomer #6	CSCC[C@H](NCC1(O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O)C(=O)O	2539.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,2TMS,isomer #7	CSCC[C@H](NCC1(O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C)C(=O)O	2557.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,2TMS,isomer #8	CSCC[C@H](NCC1(O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O)C(=O)O[Si](C)(C)C	2473.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,2TMS,isomer #9	CSCC[C@@H](C(=O)O)N(CC1(O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O)[Si](C)(C)C	2548.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,3TMS,isomer #1	CSCC[C@H](NCC1(O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O)C(=O)O	2549.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,3TMS,isomer #10	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(CC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O)[Si](C)(C)C	2539.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,3TMS,isomer #11	CSCC[C@H](NCC1(O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)C(=O)O	2540.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,3TMS,isomer #12	CSCC[C@H](NCC1(O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O)C(=O)O[Si](C)(C)C	2471.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,3TMS,isomer #13	CSCC[C@@H](C(=O)O)N(CC1(O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	2543.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,3TMS,isomer #14	CSCC[C@H](NCC1(O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2495.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,3TMS,isomer #15	CSCC[C@@H](C(=O)O)N(CC1(O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2566.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,3TMS,isomer #16	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(CC1(O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O)[Si](C)(C)C	2517.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,3TMS,isomer #17	CSCC[C@H](NCC1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2491.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,3TMS,isomer #18	CSCC[C@@H](C(=O)O)N(CC1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2546.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,3TMS,isomer #19	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(CC1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	2526.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,3TMS,isomer #2	CSCC[C@H](NCC1(O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C)C(=O)O	2547.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,3TMS,isomer #20	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(CC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2536.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,3TMS,isomer #3	CSCC[C@H](NCC1(O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O)C(=O)O[Si](C)(C)C	2472.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,3TMS,isomer #4	CSCC[C@@H](C(=O)O)N(CC1(O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O)[Si](C)(C)C	2572.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,3TMS,isomer #5	CSCC[C@H](NCC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)C(=O)O	2541.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,3TMS,isomer #6	CSCC[C@H](NCC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O)C(=O)O[Si](C)(C)C	2490.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,3TMS,isomer #7	CSCC[C@@H](C(=O)O)N(CC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	2568.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,3TMS,isomer #8	CSCC[C@H](NCC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2478.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,3TMS,isomer #9	CSCC[C@@H](C(=O)O)N(CC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2573.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,4TMS,isomer #1	CSCC[C@H](NCC1(O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)C(=O)O	2520.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,4TMS,isomer #10	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(CC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2554.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,4TMS,isomer #11	CSCC[C@H](NCC1(O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2486.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,4TMS,isomer #12	CSCC[C@@H](C(=O)O)N(CC1(O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2542.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,4TMS,isomer #13	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(CC1(O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	2523.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,4TMS,isomer #14	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(CC1(O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2548.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,4TMS,isomer #15	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(CC1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2525.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,4TMS,isomer #2	CSCC[C@H](NCC1(O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O)C(=O)O[Si](C)(C)C	2482.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,4TMS,isomer #3	CSCC[C@@H](C(=O)O)N(CC1(O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	2560.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,4TMS,isomer #4	CSCC[C@H](NCC1(O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2488.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,4TMS,isomer #5	CSCC[C@@H](C(=O)O)N(CC1(O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2573.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,4TMS,isomer #6	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(CC1(O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O)[Si](C)(C)C	2545.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,4TMS,isomer #7	CSCC[C@H](NCC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2477.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,4TMS,isomer #8	CSCC[C@@H](C(=O)O)N(CC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2576.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,4TMS,isomer #9	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(CC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	2542.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,5TMS,isomer #1	CSCC[C@H](NCC1(O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2497.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,5TMS,isomer #2	CSCC[C@@H](C(=O)O)N(CC1(O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2598.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,5TMS,isomer #3	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(CC1(O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	2564.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,5TMS,isomer #4	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(CC1(O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2580.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,5TMS,isomer #5	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(CC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2586.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,5TMS,isomer #6	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(CC1(O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2555.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,6TMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(CC1(O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2632.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,6TMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(CC1(O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2595.3	Standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,1TBDMS,isomer #1	CSCC[C@H](NCC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O)C(=O)O	2824.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,1TBDMS,isomer #2	CSCC[C@H](NCC1(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O)C(=O)O	2793.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,1TBDMS,isomer #3	CSCC[C@H](NCC1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)C(=O)O	2809.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,1TBDMS,isomer #4	CSCC[C@H](NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)C(=O)O	2817.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,1TBDMS,isomer #5	CSCC[C@H](NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(=O)O[Si](C)(C)C(C)(C)C	2755.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,1TBDMS,isomer #6	CSCC[C@@H](C(=O)O)N(CC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)[Si](C)(C)C(C)(C)C	2787.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,2TBDMS,isomer #1	CSCC[C@H](NCC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O)C(=O)O	3024.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,2TBDMS,isomer #10	CSCC[C@H](NCC1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)C(=O)O	3034.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,2TBDMS,isomer #11	CSCC[C@H](NCC1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)C(=O)O[Si](C)(C)C(C)(C)C	3009.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,2TBDMS,isomer #12	CSCC[C@@H](C(=O)O)N(CC1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C	3053.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,2TBDMS,isomer #13	CSCC[C@H](NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3012.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,2TBDMS,isomer #14	CSCC[C@@H](C(=O)O)N(CC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3050.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,2TBDMS,isomer #15	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(CC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)[Si](C)(C)C(C)(C)C	3023.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,2TBDMS,isomer #2	CSCC[C@H](NCC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)C(=O)O	3046.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,2TBDMS,isomer #3	CSCC[C@H](NCC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)C(=O)O	3045.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,2TBDMS,isomer #4	CSCC[C@H](NCC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O)C(=O)O[Si](C)(C)C(C)(C)C	3004.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,2TBDMS,isomer #5	CSCC[C@@H](C(=O)O)N(CC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O)[Si](C)(C)C(C)(C)C	3046.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,2TBDMS,isomer #6	CSCC[C@H](NCC1(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)C(=O)O	2997.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,2TBDMS,isomer #7	CSCC[C@H](NCC1(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)C(=O)O	3025.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,2TBDMS,isomer #8	CSCC[C@H](NCC1(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O)C(=O)O[Si](C)(C)C(C)(C)C	2982.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,2TBDMS,isomer #9	CSCC[C@@H](C(=O)O)N(CC1(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O)[Si](C)(C)C(C)(C)C	3029.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,3TBDMS,isomer #1	CSCC[C@H](NCC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)C(=O)O	3218.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,3TBDMS,isomer #10	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(CC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O)[Si](C)(C)C(C)(C)C	3266.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,3TBDMS,isomer #11	CSCC[C@H](NCC1(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)C(=O)O	3229.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,3TBDMS,isomer #12	CSCC[C@H](NCC1(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)C(=O)O[Si](C)(C)C(C)(C)C	3200.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,3TBDMS,isomer #13	CSCC[C@@H](C(=O)O)N(CC1(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C	3257.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,3TBDMS,isomer #14	CSCC[C@H](NCC1(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3224.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,3TBDMS,isomer #15	CSCC[C@@H](C(=O)O)N(CC1(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3289.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,3TBDMS,isomer #16	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(CC1(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O)[Si](C)(C)C(C)(C)C	3249.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,3TBDMS,isomer #17	CSCC[C@H](NCC1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3213.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,3TBDMS,isomer #18	CSCC[C@@H](C(=O)O)N(CC1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3282.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,3TBDMS,isomer #19	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(CC1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C	3268.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,3TBDMS,isomer #2	CSCC[C@H](NCC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)C(=O)O	3229.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,3TBDMS,isomer #20	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(CC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3275.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,3TBDMS,isomer #3	CSCC[C@H](NCC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O)C(=O)O[Si](C)(C)C(C)(C)C	3200.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,3TBDMS,isomer #4	CSCC[C@@H](C(=O)O)N(CC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O)[Si](C)(C)C(C)(C)C	3292.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,3TBDMS,isomer #5	CSCC[C@H](NCC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)C(=O)O	3233.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,3TBDMS,isomer #6	CSCC[C@H](NCC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)C(=O)O[Si](C)(C)C(C)(C)C	3209.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,3TBDMS,isomer #7	CSCC[C@@H](C(=O)O)N(CC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C	3295.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,3TBDMS,isomer #8	CSCC[C@H](NCC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3212.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,3TBDMS,isomer #9	CSCC[C@@H](C(=O)O)N(CC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3299.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,4TBDMS,isomer #1	CSCC[C@H](NCC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)C(=O)O	3407.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,4TBDMS,isomer #10	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(CC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3464.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,4TBDMS,isomer #11	CSCC[C@H](NCC1(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3396.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,4TBDMS,isomer #12	CSCC[C@@H](C(=O)O)N(CC1(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3464.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,4TBDMS,isomer #13	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(CC1(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C	3434.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,4TBDMS,isomer #14	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(CC1(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3469.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,4TBDMS,isomer #15	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(CC1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3445.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,4TBDMS,isomer #2	CSCC[C@H](NCC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)C(=O)O[Si](C)(C)C(C)(C)C	3369.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,4TBDMS,isomer #3	CSCC[C@@H](C(=O)O)N(CC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C	3484.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,4TBDMS,isomer #4	CSCC[C@H](NCC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3386.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,4TBDMS,isomer #5	CSCC[C@@H](C(=O)O)N(CC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3504.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,4TBDMS,isomer #6	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(CC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O)[Si](C)(C)C(C)(C)C	3466.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,4TBDMS,isomer #7	CSCC[C@H](NCC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3367.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,4TBDMS,isomer #8	CSCC[C@@H](C(=O)O)N(CC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3483.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,4TBDMS,isomer #9	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(CC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C	3453.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,5TBDMS,isomer #1	CSCC[C@H](NCC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3516.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,5TBDMS,isomer #2	CSCC[C@@H](C(=O)O)N(CC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3682.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,5TBDMS,isomer #3	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(CC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C	3627.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,5TBDMS,isomer #4	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(CC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3648.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,5TBDMS,isomer #5	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(CC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3612.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)methionine,5TBDMS,isomer #6	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(CC1(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3607.1	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)methionine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kf-9660000000-63d9943ff0fdbf66e9f4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(1-Deoxy-1-fructosyl)methionine GC-MS (5 TMS) - 70eV, Positive	splash10-0a4i-9411147000-2046d21ec1249bec6869	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(1-Deoxy-1-fructosyl)methionine 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)methionine 10V, Positive-QTOF	splash10-03di-2975000000-fc782f3880b71363d7ba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)methionine 20V, Positive-QTOF	splash10-02ta-5791000000-10f214e7952f11904c0e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)methionine 40V, Positive-QTOF	splash10-02t9-6900000000-b9f78c1ee7f6e0d03244	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)methionine 10V, Negative-QTOF	splash10-01ot-9335000000-d93cd123c3ffb7e50f40	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)methionine 20V, Negative-QTOF	splash10-0002-9130000000-8dfbb52f718e5d8aa3b1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)methionine 40V, Negative-QTOF	splash10-0005-9000000000-6b408bd2cd378edaf80f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)methionine 10V, Negative-QTOF	splash10-03di-1029000000-b916a8b2cbf86c01a64d	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)methionine 20V, Negative-QTOF	splash10-0002-9110000000-e4d6afc5cd2b312cf3a8	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)methionine 40V, Negative-QTOF	splash10-0002-9200000000-f2ddfa9d04bbe0d9ce0f	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)methionine 10V, Positive-QTOF	splash10-03dl-0095000000-23c1147a5c877aa7f6c1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)methionine 20V, Positive-QTOF	splash10-03di-1956000000-57ebb0bfcc2fb29cdac0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)methionine 40V, Positive-QTOF	splash10-03di-9200000000-fa4125c15623f9be5e91	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016992

KNApSAcK ID

Not Available

Chemspider ID

9035182

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10859892

PDB ID

Not Available

ChEBI ID

174970

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)methionine (HMDB0037841)

MOL for HMDB0037841 (N-(1-Deoxy-1-fructosyl)methionine)

3D MOL for HMDB0037841 (N-(1-Deoxy-1-fructosyl)methionine)

3D SDF for HMDB0037841 (N-(1-Deoxy-1-fructosyl)methionine)

3D-SDF for HMDB0037841 (N-(1-Deoxy-1-fructosyl)methionine)

PDB for HMDB0037841 (N-(1-Deoxy-1-fructosyl)methionine)

3D PDB for HMDB0037841 (N-(1-Deoxy-1-fructosyl)methionine)

SMILES for HMDB0037841 (N-(1-Deoxy-1-fructosyl)methionine)

INCHI for HMDB0037841 (N-(1-Deoxy-1-fructosyl)methionine)

Structure for HMDB0037841 (N-(1-Deoxy-1-fructosyl)methionine)

3D Structure for HMDB0037841 (N-(1-Deoxy-1-fructosyl)methionine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra