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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:06:10 UTC

Update Date

2022-03-07 02:55:32 UTC

HMDB ID

HMDB0037844

Secondary Accession Numbers

HMDB37844

Metabolite Identification

Common Name

N-(1-Deoxy-1-fructosyl)valine

Description

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

Structure

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

HMDB0037844
     RDKit          3D
N-(1-Deoxy-1-fructosyl)valine
 40 40  0  0  0  0  0  0  0  0999 V2000
   -2.6048   -1.7363   -0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0171   -0.4024    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5333   -0.3101    0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3298    0.7444   -0.4234 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9370    0.7987   -0.2744 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953   -0.1896   -0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3469    0.2472   -0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5197    1.4376   -1.4182 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2337   -0.7340   -1.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4525   -0.4716   -0.4747 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0590   -1.6368    0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2862   -1.3226    0.7851 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2272    0.6589    0.5224 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3700    1.8345   -0.1901 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7107    0.4664    0.7460 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5552   -0.6551    1.4935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8884    2.0362    0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1168    2.8357    0.6756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2289    2.3669    0.0195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9827   -2.2806    0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1777   -1.7164   -1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5422   -2.3920   -0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7796   -0.3661    1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8090   -0.0816   -0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9639    0.3838    0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8934   -1.3585    0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5792    0.7960   -1.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6929    1.1408    0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488   -1.2033   -0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3139   -0.2874   -1.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0801    1.4090   -2.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2095   -0.1594   -1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -2.0612    1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1950   -2.5037   -0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2746   -0.8158    1.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817    0.5768    1.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0214    1.6837   -0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2696    1.3821    1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1428   -1.4396    1.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5324    3.3256   -0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  4 17  1  0
 17 18  2  0
 17 19  1  0
 15  7  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  6
  5 28  1  0
  6 29  1  0
  6 30  1  0
  8 31  1  0
 10 32  1  6
 11 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  1
 14 37  1  0
 15 38  1  1
 16 39  1  0
 19 40  1  0
M  END

  Mrv0541 01231308442D          

 19 19  0  0  0  0            999 V2000
   -5.5701    3.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2375    2.7393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9826    1.9548    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1576    1.9548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9027    2.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1181    2.9943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6727    1.2873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4675    1.2873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0222    2.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6353    2.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0935    3.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0935    2.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8080    1.9570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8080    1.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5224    0.7195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0935    0.7195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5224    2.3695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3193    2.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3790    1.9570    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
 12 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037844

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H21NO7/c1-5(2)7(10(16)17)12-4-11(18)9(15)8(14)6(3-13)19-11/h5-9,12-15,18H,3-4H2,1-2H3,(H,16,17)/t6-,7+,8-,9+,11?/m1/s1

> <INCHI_KEY>
OANCGDPJMNPBDV-BUFOXMIFSA-N

> <FORMULA>
C11H21NO7

> <MOLECULAR_WEIGHT>
279.2869

> <EXACT_MASS>
279.131802031

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
26.902257832941235

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.16

> <JCHEM_LOGP>
-3.9683870778208754

> <ALOGPS_LOGS>
-0.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.795030743499915

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5964579750367944

> <JCHEM_PKA_STRONGEST_BASIC>
8.80555159483054

> <JCHEM_POLAR_SURFACE_AREA>
139.48000000000002

> <JCHEM_REFRACTIVITY>
62.367

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.14e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037844
     RDKit          3D
N-(1-Deoxy-1-fructosyl)valine
 40 40  0  0  0  0  0  0  0  0999 V2000
   -2.6048   -1.7363   -0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0171   -0.4024    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5333   -0.3101    0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3298    0.7444   -0.4234 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9370    0.7987   -0.2744 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953   -0.1896   -0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3469    0.2472   -0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5197    1.4376   -1.4182 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2337   -0.7340   -1.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4525   -0.4716   -0.4747 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0590   -1.6368    0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2862   -1.3226    0.7851 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2272    0.6589    0.5224 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3700    1.8345   -0.1901 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7107    0.4664    0.7460 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5552   -0.6551    1.4935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8884    2.0362    0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1168    2.8357    0.6756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2289    2.3669    0.0195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9827   -2.2806    0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1777   -1.7164   -1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5422   -2.3920   -0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7796   -0.3661    1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8090   -0.0816   -0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9639    0.3838    0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8934   -1.3585    0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5792    0.7960   -1.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6929    1.1408    0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488   -1.2033   -0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3139   -0.2874   -1.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0801    1.4090   -2.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2095   -0.1594   -1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -2.0612    1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1950   -2.5037   -0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2746   -0.8158    1.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817    0.5768    1.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0214    1.6837   -0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2696    1.3821    1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1428   -1.4396    1.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5324    3.3256   -0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  4 17  1  0
 17 18  2  0
 17 19  1  0
 15  7  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  6
  5 28  1  0
  6 29  1  0
  6 30  1  0
  8 31  1  0
 10 32  1  6
 11 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  1
 14 37  1  0
 15 38  1  1
 16 39  1  0
 19 40  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     -10.398   6.019   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -11.643   5.113   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.168   3.649   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.628   3.649   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.152   5.113   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -7.687   5.589   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -8.722   2.403   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0     -12.073   2.403   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0     -13.108   5.589   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0     -14.253   4.559   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.908   5.963   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.908   4.423   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.242   3.653   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.242   2.113   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -6.575   1.343   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -3.908   1.343   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      -6.575   4.423   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -8.063   4.025   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.574   3.653   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                                                            
CONECT   12   11   13   19                                                  
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   12                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

COMPND    HMDB0037844
HETATM    1  C1  UNL     1      -2.605  -1.736  -0.283  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.017  -0.402   0.224  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.533  -0.310   0.077  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.330   0.744  -0.423  1.00  0.00           C  
HETATM    5  N1  UNL     1      -0.937   0.799  -0.274  1.00  0.00           N  
HETATM    6  C5  UNL     1      -0.095  -0.190  -0.806  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.347   0.247  -0.697  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.520   1.438  -1.418  1.00  0.00           O  
HETATM    9  O2  UNL     1       2.234  -0.734  -1.054  1.00  0.00           O  
HETATM   10  C7  UNL     1       3.453  -0.472  -0.475  1.00  0.00           C  
HETATM   11  C8  UNL     1       4.059  -1.637   0.244  1.00  0.00           C  
HETATM   12  O3  UNL     1       5.286  -1.323   0.785  1.00  0.00           O  
HETATM   13  C9  UNL     1       3.227   0.659   0.522  1.00  0.00           C  
HETATM   14  O4  UNL     1       3.370   1.835  -0.190  1.00  0.00           O  
HETATM   15  C10 UNL     1       1.711   0.466   0.746  1.00  0.00           C  
HETATM   16  O5  UNL     1       1.555  -0.655   1.493  1.00  0.00           O  
HETATM   17  C11 UNL     1      -2.888   2.036   0.120  1.00  0.00           C  
HETATM   18  O6  UNL     1      -2.117   2.836   0.676  1.00  0.00           O  
HETATM   19  O7  UNL     1      -4.229   2.367   0.020  1.00  0.00           O  
HETATM   20  H1  UNL     1      -1.983  -2.281   0.439  1.00  0.00           H  
HETATM   21  H2  UNL     1      -2.178  -1.716  -1.299  1.00  0.00           H  
HETATM   22  H3  UNL     1      -3.542  -2.392  -0.344  1.00  0.00           H  
HETATM   23  H4  UNL     1      -2.780  -0.366   1.331  1.00  0.00           H  
HETATM   24  H5  UNL     1      -4.809  -0.082  -0.963  1.00  0.00           H  
HETATM   25  H6  UNL     1      -4.964   0.384   0.807  1.00  0.00           H  
HETATM   26  H7  UNL     1      -4.893  -1.358   0.275  1.00  0.00           H  
HETATM   27  H8  UNL     1      -2.579   0.796  -1.532  1.00  0.00           H  
HETATM   28  H9  UNL     1      -0.693   1.141   0.683  1.00  0.00           H  
HETATM   29  H10 UNL     1      -0.149  -1.203  -0.385  1.00  0.00           H  
HETATM   30  H11 UNL     1      -0.314  -0.287  -1.915  1.00  0.00           H  
HETATM   31  H12 UNL     1       1.080   1.409  -2.294  1.00  0.00           H  
HETATM   32  H13 UNL     1       4.210  -0.159  -1.247  1.00  0.00           H  
HETATM   33  H14 UNL     1       3.431  -2.061   1.055  1.00  0.00           H  
HETATM   34  H15 UNL     1       4.195  -2.504  -0.470  1.00  0.00           H  
HETATM   35  H16 UNL     1       5.275  -0.816   1.608  1.00  0.00           H  
HETATM   36  H17 UNL     1       3.782   0.577   1.444  1.00  0.00           H  
HETATM   37  H18 UNL     1       4.021   1.684  -0.917  1.00  0.00           H  
HETATM   38  H19 UNL     1       1.270   1.382   1.170  1.00  0.00           H  
HETATM   39  H20 UNL     1       1.143  -1.440   1.098  1.00  0.00           H  
HETATM   40  H21 UNL     1      -4.532   3.326  -0.075  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3    4   23
CONECT    3   24   25   26
CONECT    4    5   17   27
CONECT    5    6   28
CONECT    6    7   29   30
CONECT    7    8    9   15
CONECT    8   31
CONECT    9   10
CONECT   10   11   13   32
CONECT   11   12   33   34
CONECT   12   35
CONECT   13   14   15   36
CONECT   14   37
CONECT   15   16   38
CONECT   16   39
CONECT   17   18   18   19
CONECT   19   40
END

HMDB0037844
     RDKit          3D
N-(1-Deoxy-1-fructosyl)valine
 40 40  0  0  0  0  0  0  0  0999 V2000
   -2.6048   -1.7363   -0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0171   -0.4024    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5333   -0.3101    0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3298    0.7444   -0.4234 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9370    0.7987   -0.2744 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953   -0.1896   -0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3469    0.2472   -0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5197    1.4376   -1.4182 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2337   -0.7340   -1.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4525   -0.4716   -0.4747 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0590   -1.6368    0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2862   -1.3226    0.7851 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2272    0.6589    0.5224 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3700    1.8345   -0.1901 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7107    0.4664    0.7460 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5552   -0.6551    1.4935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8884    2.0362    0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1168    2.8357    0.6756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2289    2.3669    0.0195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9827   -2.2806    0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1777   -1.7164   -1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5422   -2.3920   -0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7796   -0.3661    1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8090   -0.0816   -0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9639    0.3838    0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8934   -1.3585    0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5792    0.7960   -1.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6929    1.1408    0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488   -1.2033   -0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3139   -0.2874   -1.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0801    1.4090   -2.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2095   -0.1594   -1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -2.0612    1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1950   -2.5037   -0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2746   -0.8158    1.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817    0.5768    1.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0214    1.6837   -0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2696    1.3821    1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1428   -1.4396    1.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5324    3.3256   -0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  4 17  1  0
 17 18  2  0
 17 19  1  0
 15  7  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  6
  5 28  1  0
  6 29  1  0
  6 30  1  0
  8 31  1  0
 10 32  1  6
 11 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  1
 14 37  1  0
 15 38  1  1
 16 39  1  0
 19 40  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-[(1-Carboxy2-methylpropyl)amino]-1-deoxyfructose, 9ci	HMDB
(2S)-3-Methyl-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl}amino)butanoate	Generator

Chemical Formula

C₁₁H₂₁NO₇

Average Molecular Weight

279.2869

Monoisotopic Molecular Weight

279.131802031

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C11H21NO7/c1-5(2)7(10(16)17)12-4-11(18)9(15)8(14)6(3-13)19-11/h5-9,12-15,18H,3-4H2,1-2H3,(H,16,17)/t6-,7+,8-,9+,11?/m1/s1

InChI Key

OANCGDPJMNPBDV-BUFOXMIFSA-N

Chemical Taxonomy

Description

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

Valine and derivatives

Alternative Parents

Substituents

Valine or derivatives
C-glycosyl compound
Glycosyl compound
Alpha-amino acid
Pentose monosaccharide
L-alpha-amino acid
Branched fatty acid
Methyl-branched fatty acid
Hydroxy fatty acid
Heterocyclic fatty acid
Fatty acid
Monosaccharide
Fatty acyl
Tetrahydrofuran
Secondary alcohol
Amino acid
Hemiacetal
Carboxylic acid
Secondary aliphatic amine
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Secondary amine
Polyol
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Amine
Organic oxygen compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Primary alcohol
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0037844)

Food

Food (HMDB: HMDB0037844)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037844)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	156 °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	214 g/L	ALOGPS
logP	-2.2	ALOGPS
logP	-4	ChemAxon
logS	-0.12	ALOGPS
pKa (Strongest Acidic)	1.6	ChemAxon
pKa (Strongest Basic)	8.81	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	6	ChemAxon
Refractivity	62.37 m³·mol⁻¹	ChemAxon
Polarizability	26.9 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]+	165.451	31661259
DarkChem	[M-H]-	161.601	31661259
DeepCCS	[M+H]+	166.252	30932474
DeepCCS	[M-H]-	163.63	30932474
DeepCCS	[M-2H]-	198.55	30932474
DeepCCS	[M+Na]+	174.732	30932474
AllCCS	[M+H]+	163.4	32859911
AllCCS	[M+H-H2O]+	160.2	32859911
AllCCS	[M+NH4]+	166.3	32859911
AllCCS	[M+Na]+	167.2	32859911
AllCCS	[M-H]-	163.3	32859911
AllCCS	[M+Na-2H]-	163.7	32859911
AllCCS	[M+HCOO]-	164.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(1-Deoxy-1-fructosyl)valine	CC(C)[C@H](NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(O)=O	3660.9	Standard polar	33892256
N-(1-Deoxy-1-fructosyl)valine	CC(C)[C@H](NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(O)=O	2135.6	Standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine	CC(C)[C@H](NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(O)=O	2266.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(1-Deoxy-1-fructosyl)valine,1TMS,isomer #1	CC(C)[C@H](NCC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O)C(=O)O	2293.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,1TMS,isomer #2	CC(C)[C@H](NCC1(O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O)C(=O)O	2264.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,1TMS,isomer #3	CC(C)[C@H](NCC1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O)C(=O)O	2261.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,1TMS,isomer #4	CC(C)[C@H](NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C)C(=O)O	2282.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,1TMS,isomer #5	CC(C)[C@H](NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(=O)O[Si](C)(C)C	2218.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,1TMS,isomer #6	CC(C)[C@@H](C(=O)O)N(CC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)[Si](C)(C)C	2295.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,2TMS,isomer #1	CC(C)[C@H](NCC1(O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O)C(=O)O	2280.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,2TMS,isomer #10	CC(C)[C@H](NCC1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)C(=O)O	2260.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,2TMS,isomer #11	CC(C)[C@H](NCC1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O)C(=O)O[Si](C)(C)C	2212.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,2TMS,isomer #12	CC(C)[C@@H](C(=O)O)N(CC1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	2310.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,2TMS,isomer #13	CC(C)[C@H](NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2231.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,2TMS,isomer #14	CC(C)[C@@H](C(=O)O)N(CC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2325.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,2TMS,isomer #15	CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(CC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)[Si](C)(C)C	2285.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,2TMS,isomer #2	CC(C)[C@H](NCC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O)C(=O)O	2276.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,2TMS,isomer #3	CC(C)[C@H](NCC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C)C(=O)O	2268.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,2TMS,isomer #4	CC(C)[C@H](NCC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O)C(=O)O[Si](C)(C)C	2233.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,2TMS,isomer #5	CC(C)[C@@H](C(=O)O)N(CC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O)[Si](C)(C)C	2332.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,2TMS,isomer #6	CC(C)[C@H](NCC1(O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O)C(=O)O	2251.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,2TMS,isomer #7	CC(C)[C@H](NCC1(O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C)C(=O)O	2279.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,2TMS,isomer #8	CC(C)[C@H](NCC1(O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O)C(=O)O[Si](C)(C)C	2216.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,2TMS,isomer #9	CC(C)[C@@H](C(=O)O)N(CC1(O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O)[Si](C)(C)C	2313.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,3TMS,isomer #1	CC(C)[C@H](NCC1(O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O)C(=O)O	2264.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,3TMS,isomer #10	CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(CC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O)[Si](C)(C)C	2301.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,3TMS,isomer #11	CC(C)[C@H](NCC1(O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)C(=O)O	2251.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,3TMS,isomer #12	CC(C)[C@H](NCC1(O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O)C(=O)O[Si](C)(C)C	2200.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,3TMS,isomer #13	CC(C)[C@@H](C(=O)O)N(CC1(O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	2300.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,3TMS,isomer #14	CC(C)[C@H](NCC1(O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2233.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,3TMS,isomer #15	CC(C)[C@@H](C(=O)O)N(CC1(O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2325.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,3TMS,isomer #16	CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(CC1(O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O)[Si](C)(C)C	2290.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,3TMS,isomer #17	CC(C)[C@H](NCC1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2215.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,3TMS,isomer #18	CC(C)[C@@H](C(=O)O)N(CC1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2304.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,3TMS,isomer #19	CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(CC1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	2284.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,3TMS,isomer #2	CC(C)[C@H](NCC1(O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C)C(=O)O	2259.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,3TMS,isomer #20	CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(CC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2295.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,3TMS,isomer #3	CC(C)[C@H](NCC1(O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O)C(=O)O[Si](C)(C)C	2223.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,3TMS,isomer #4	CC(C)[C@@H](C(=O)O)N(CC1(O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O)[Si](C)(C)C	2329.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,3TMS,isomer #5	CC(C)[C@H](NCC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)C(=O)O	2244.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,3TMS,isomer #6	CC(C)[C@H](NCC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O)C(=O)O[Si](C)(C)C	2231.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,3TMS,isomer #7	CC(C)[C@@H](C(=O)O)N(CC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	2313.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,3TMS,isomer #8	CC(C)[C@H](NCC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2218.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,3TMS,isomer #9	CC(C)[C@@H](C(=O)O)N(CC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2317.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,4TMS,isomer #1	CC(C)[C@H](NCC1(O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)C(=O)O	2245.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,4TMS,isomer #10	CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(CC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2306.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,4TMS,isomer #11	CC(C)[C@H](NCC1(O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2221.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,4TMS,isomer #12	CC(C)[C@@H](C(=O)O)N(CC1(O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2301.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,4TMS,isomer #13	CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(CC1(O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	2283.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,4TMS,isomer #14	CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(CC1(O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2300.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,4TMS,isomer #15	CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(CC1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2288.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,4TMS,isomer #2	CC(C)[C@H](NCC1(O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O)C(=O)O[Si](C)(C)C	2224.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,4TMS,isomer #3	CC(C)[C@@H](C(=O)O)N(CC1(O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	2309.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,4TMS,isomer #4	CC(C)[C@H](NCC1(O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2228.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,4TMS,isomer #5	CC(C)[C@@H](C(=O)O)N(CC1(O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2320.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,4TMS,isomer #6	CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(CC1(O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O)[Si](C)(C)C	2302.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,4TMS,isomer #7	CC(C)[C@H](NCC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2223.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,4TMS,isomer #8	CC(C)[C@@H](C(=O)O)N(CC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2322.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,4TMS,isomer #9	CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(CC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	2303.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,5TMS,isomer #1	CC(C)[C@H](NCC1(O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2242.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,5TMS,isomer #2	CC(C)[C@@H](C(=O)O)N(CC1(O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2348.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,5TMS,isomer #3	CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(CC1(O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	2317.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,5TMS,isomer #4	CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(CC1(O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2324.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,5TMS,isomer #5	CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(CC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2337.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,5TMS,isomer #6	CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(CC1(O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2313.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,6TMS,isomer #1	CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(CC1(O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2376.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,6TMS,isomer #1	CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(CC1(O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2408.7	Standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,1TBDMS,isomer #1	CC(C)[C@H](NCC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O)C(=O)O	2540.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,1TBDMS,isomer #2	CC(C)[C@H](NCC1(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O)C(=O)O	2519.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,1TBDMS,isomer #3	CC(C)[C@H](NCC1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)C(=O)O	2506.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,1TBDMS,isomer #4	CC(C)[C@H](NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)C(=O)O	2516.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,1TBDMS,isomer #5	CC(C)[C@H](NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(=O)O[Si](C)(C)C(C)(C)C	2468.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,1TBDMS,isomer #6	CC(C)[C@@H](C(=O)O)N(CC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)[Si](C)(C)C(C)(C)C	2542.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,2TBDMS,isomer #1	CC(C)[C@H](NCC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O)C(=O)O	2735.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,2TBDMS,isomer #10	CC(C)[C@H](NCC1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)C(=O)O	2742.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,2TBDMS,isomer #11	CC(C)[C@H](NCC1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)C(=O)O[Si](C)(C)C(C)(C)C	2707.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,2TBDMS,isomer #12	CC(C)[C@@H](C(=O)O)N(CC1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C	2801.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,2TBDMS,isomer #13	CC(C)[C@H](NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2723.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,2TBDMS,isomer #14	CC(C)[C@@H](C(=O)O)N(CC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2819.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,2TBDMS,isomer #15	CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(CC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)[Si](C)(C)C(C)(C)C	2759.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,2TBDMS,isomer #2	CC(C)[C@H](NCC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)C(=O)O	2747.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,2TBDMS,isomer #3	CC(C)[C@H](NCC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)C(=O)O	2750.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,2TBDMS,isomer #4	CC(C)[C@H](NCC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O)C(=O)O[Si](C)(C)C(C)(C)C	2721.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,2TBDMS,isomer #5	CC(C)[C@@H](C(=O)O)N(CC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O)[Si](C)(C)C(C)(C)C	2822.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,2TBDMS,isomer #6	CC(C)[C@H](NCC1(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)C(=O)O	2705.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,2TBDMS,isomer #7	CC(C)[C@H](NCC1(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)C(=O)O	2746.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,2TBDMS,isomer #8	CC(C)[C@H](NCC1(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O)C(=O)O[Si](C)(C)C(C)(C)C	2700.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,2TBDMS,isomer #9	CC(C)[C@@H](C(=O)O)N(CC1(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O)[Si](C)(C)C(C)(C)C	2791.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,3TBDMS,isomer #1	CC(C)[C@H](NCC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)C(=O)O	2940.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,3TBDMS,isomer #10	CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(CC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O)[Si](C)(C)C(C)(C)C	3017.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,3TBDMS,isomer #11	CC(C)[C@H](NCC1(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)C(=O)O	2946.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,3TBDMS,isomer #12	CC(C)[C@H](NCC1(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)C(=O)O[Si](C)(C)C(C)(C)C	2917.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,3TBDMS,isomer #13	CC(C)[C@@H](C(=O)O)N(CC1(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C	3008.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,3TBDMS,isomer #14	CC(C)[C@H](NCC1(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2947.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,3TBDMS,isomer #15	CC(C)[C@@H](C(=O)O)N(CC1(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3052.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,3TBDMS,isomer #16	CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(CC1(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O)[Si](C)(C)C(C)(C)C	2994.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,3TBDMS,isomer #17	CC(C)[C@H](NCC1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2932.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,3TBDMS,isomer #18	CC(C)[C@@H](C(=O)O)N(CC1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3029.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,3TBDMS,isomer #19	CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(CC1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C	3005.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,3TBDMS,isomer #2	CC(C)[C@H](NCC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)C(=O)O	2956.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,3TBDMS,isomer #20	CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(CC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3024.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,3TBDMS,isomer #3	CC(C)[C@H](NCC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O)C(=O)O[Si](C)(C)C(C)(C)C	2920.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,3TBDMS,isomer #4	CC(C)[C@@H](C(=O)O)N(CC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O)[Si](C)(C)C(C)(C)C	3037.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,3TBDMS,isomer #5	CC(C)[C@H](NCC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)C(=O)O	2943.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,3TBDMS,isomer #6	CC(C)[C@H](NCC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)C(=O)O[Si](C)(C)C(C)(C)C	2925.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,3TBDMS,isomer #7	CC(C)[C@@H](C(=O)O)N(CC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C	3046.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,3TBDMS,isomer #8	CC(C)[C@H](NCC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2932.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,3TBDMS,isomer #9	CC(C)[C@@H](C(=O)O)N(CC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3046.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,4TBDMS,isomer #1	CC(C)[C@H](NCC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)C(=O)O	3133.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,4TBDMS,isomer #10	CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(CC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3224.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,4TBDMS,isomer #11	CC(C)[C@H](NCC1(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3133.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,4TBDMS,isomer #12	CC(C)[C@@H](C(=O)O)N(CC1(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3222.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,4TBDMS,isomer #13	CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(CC1(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C	3190.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,4TBDMS,isomer #14	CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(CC1(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3230.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,4TBDMS,isomer #15	CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(CC1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3213.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,4TBDMS,isomer #2	CC(C)[C@H](NCC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)C(=O)O[Si](C)(C)C(C)(C)C	3105.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,4TBDMS,isomer #3	CC(C)[C@@H](C(=O)O)N(CC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C	3234.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,4TBDMS,isomer #4	CC(C)[C@H](NCC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3124.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,4TBDMS,isomer #5	CC(C)[C@@H](C(=O)O)N(CC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3253.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,4TBDMS,isomer #6	CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(CC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O)[Si](C)(C)C(C)(C)C	3212.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,4TBDMS,isomer #7	CC(C)[C@H](NCC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3118.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,4TBDMS,isomer #8	CC(C)[C@@H](C(=O)O)N(CC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3245.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,4TBDMS,isomer #9	CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(CC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C	3221.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,5TBDMS,isomer #1	CC(C)[C@H](NCC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3291.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,5TBDMS,isomer #2	CC(C)[C@@H](C(=O)O)N(CC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3433.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,5TBDMS,isomer #3	CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(CC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C	3397.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,5TBDMS,isomer #4	CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(CC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3402.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,5TBDMS,isomer #5	CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(CC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3399.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)valine,5TBDMS,isomer #6	CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(CC1(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3384.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-(1-Deoxy-1-fructosyl)valine GC-MS (Non-derivatized) - 70eV, Positive	splash10-01xc-9230000000-490170d739f6d41b400c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(1-Deoxy-1-fructosyl)valine GC-MS (5 TMS) - 70eV, Positive	splash10-00g0-9110046000-ff53340105d89f2e1995	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(1-Deoxy-1-fructosyl)valine 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)valine 10V, Positive-QTOF	splash10-001i-3590000000-41ffad52f0834a3ef077	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)valine 20V, Positive-QTOF	splash10-001i-6490000000-8b5cf34a62bebad3d439	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)valine 40V, Positive-QTOF	splash10-001i-9200000000-e3b80d542cecc8ed1d8a	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)valine 10V, Negative-QTOF	splash10-004i-3590000000-bce8bb4b1935e4ef7eaa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)valine 20V, Negative-QTOF	splash10-02w9-3490000000-8d3a3c13495595728843	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)valine 40V, Negative-QTOF	splash10-0006-9100000000-6d5d39216620f8139845	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)valine 10V, Negative-QTOF	splash10-004i-0390000000-253f8aa3a68108b130b4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)valine 20V, Negative-QTOF	splash10-0690-2930000000-2f24efc1ecfa382f42cb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)valine 40V, Negative-QTOF	splash10-0abc-9300000000-455ffecd0db9129c762a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)valine 10V, Positive-QTOF	splash10-01q9-0190000000-3c10c3c29fa79b0cb077	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)valine 20V, Positive-QTOF	splash10-001i-5960000000-8d2f5f17cc28e864c16d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)valine 40V, Positive-QTOF	splash10-001i-9200000000-5031ad551fb93c598cc5	2021-09-22	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

FDB016995

KNApSAcK ID

Not Available

Chemspider ID

35014481

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752247

PDB ID

Not Available

ChEBI ID

167955

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)valine (HMDB0037844)

MOL for HMDB0037844 (N-(1-Deoxy-1-fructosyl)valine)

3D MOL for HMDB0037844 (N-(1-Deoxy-1-fructosyl)valine)

3D SDF for HMDB0037844 (N-(1-Deoxy-1-fructosyl)valine)

3D-SDF for HMDB0037844 (N-(1-Deoxy-1-fructosyl)valine)

PDB for HMDB0037844 (N-(1-Deoxy-1-fructosyl)valine)

3D PDB for HMDB0037844 (N-(1-Deoxy-1-fructosyl)valine)

SMILES for HMDB0037844 (N-(1-Deoxy-1-fructosyl)valine)

INCHI for HMDB0037844 (N-(1-Deoxy-1-fructosyl)valine)

Structure for HMDB0037844 (N-(1-Deoxy-1-fructosyl)valine)

3D Structure for HMDB0037844 (N-(1-Deoxy-1-fructosyl)valine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra