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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:24:40 UTC

Update Date

2021-09-26 23:05:07 UTC

HMDB ID

HMDB0252498

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Fructosylvaline

Description

Fructosylvaline 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 a significant number of articles have been published on Fructosylvaline. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fructosylvaline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fructosylvaline is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0252498
     RDKit          3D
Fructosylvaline
 40 39  0  0  0  0  0  0  0  0999 V2000
   -3.8364    1.9212    0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0340    0.5203    0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4075    0.5320   -1.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8279   -0.3647    0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6649    0.1278   -0.2575 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4640   -0.5763    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6624   -0.0006   -0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4742    0.8969   -1.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0246   -0.5280   -0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0474   -1.5693    0.5218 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    0.5991    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9014    1.6346   -0.8569 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2990    0.1165    0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0481    1.1393    0.9607 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0231   -0.3029   -0.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3047   -0.7291   -0.4927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1892   -1.6955   -0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5460   -2.2247   -1.0886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2919   -2.4094    0.3581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7720    2.3046    1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5631    2.5793   -0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0415    2.0360    1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8726    0.0762    0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4781    0.2432   -1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7287   -0.1380   -1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100    1.5412   -1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6289   -0.4765    1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7547   -0.0009   -1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2871   -0.5008    1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5478   -1.6902   -0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624   -0.9469   -1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6367   -1.2108    1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373    0.9482    1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926    2.4142   -0.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001   -0.7607    1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5058    0.8189    1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4928   -1.0844   -1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1490    0.6075   -1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2502   -1.0818    0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9730   -2.7657   -0.3229 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  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 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
  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  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 19 40  1  0
M  END

  Mrv1652309112112242D          

 19 18  0  0  0  0            999 V2000
    3.7610    0.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5537    0.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7518   -0.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1482    0.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1574    1.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5445    2.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9408    0.3993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5353    0.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3279    0.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5261   -0.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9224    1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7150    1.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3095    1.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1021    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6966    2.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1113    2.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9132    0.2849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7242    2.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 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
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252498

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(NCC(=O)C(O)C(O)C(O)CO)C(O)=O

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

> <INCHI_KEY>
JEQHVKBNRPNQDY-UHFFFAOYSA-N

> <FORMULA>
C11H21NO7

> <MOLECULAR_WEIGHT>
279.289

> <EXACT_MASS>
279.13180202

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
27.57146957331371

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyl-2-[(3,4,5,6-tetrahydroxy-2-oxohexyl)amino]butanoic acid

> <ALOGPS_LOGP>
-2.44

> <JCHEM_LOGP>
-4.473017031547295

> <ALOGPS_LOGS>
-0.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.774606892712827

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5448274413060892

> <JCHEM_PKA_STRONGEST_BASIC>
8.251084965269726

> <JCHEM_POLAR_SURFACE_AREA>
147.32000000000002

> <JCHEM_REFRACTIVITY>
63.568000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.66e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-2-[(3,4,5,6-tetrahydroxy-2-oxohexyl)amino]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252498
     RDKit          3D
Fructosylvaline
 40 39  0  0  0  0  0  0  0  0999 V2000
   -3.8364    1.9212    0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0340    0.5203    0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4075    0.5320   -1.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8279   -0.3647    0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6649    0.1278   -0.2575 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4640   -0.5763    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6624   -0.0006   -0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4742    0.8969   -1.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0246   -0.5280   -0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0474   -1.5693    0.5218 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    0.5991    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9014    1.6346   -0.8569 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2990    0.1165    0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0481    1.1393    0.9607 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0231   -0.3029   -0.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3047   -0.7291   -0.4927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1892   -1.6955   -0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5460   -2.2247   -1.0886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2919   -2.4094    0.3581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7720    2.3046    1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5631    2.5793   -0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0415    2.0360    1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8726    0.0762    0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4781    0.2432   -1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7287   -0.1380   -1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100    1.5412   -1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6289   -0.4765    1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7547   -0.0009   -1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2871   -0.5008    1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5478   -1.6902   -0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624   -0.9469   -1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6367   -1.2108    1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373    0.9482    1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926    2.4142   -0.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001   -0.7607    1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5058    0.8189    1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4928   -1.0844   -1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1490    0.6075   -1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2502   -1.0818    0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9730   -2.7657   -0.3229 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  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 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
  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  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 19 40  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       7.021   0.532   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.500   0.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.870  -1.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.610   1.172   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.240   2.667   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       7.760   3.094   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      10.350   3.735   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      11.089   0.745   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      12.199   1.813   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.679   1.386   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      14.049  -0.109   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      14.788   2.454   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.268   2.027   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.378   3.094   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.857   2.667   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      19.967   3.735   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      17.008   4.589   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      16.638   0.532   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      14.419   3.949   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    4    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   19                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14                                                            
CONECT   18   13                                                            
CONECT   19   12                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

COMPND    HMDB0252498
HETATM    1  C1  UNL     1      -3.836   1.921   0.701  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.034   0.520   0.227  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.407   0.532  -1.226  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.828  -0.365   0.438  1.00  0.00           C  
HETATM    5  N1  UNL     1      -1.665   0.128  -0.258  1.00  0.00           N  
HETATM    6  C5  UNL     1      -0.464  -0.576   0.137  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.662  -0.001  -0.626  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.474   0.897  -1.411  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.025  -0.528  -0.427  1.00  0.00           C  
HETATM   10  O2  UNL     1       2.047  -1.569   0.522  1.00  0.00           O  
HETATM   11  C8  UNL     1       2.907   0.599   0.061  1.00  0.00           C  
HETATM   12  O3  UNL     1       2.901   1.635  -0.857  1.00  0.00           O  
HETATM   13  C9  UNL     1       4.299   0.116   0.409  1.00  0.00           C  
HETATM   14  O4  UNL     1       5.048   1.139   0.961  1.00  0.00           O  
HETATM   15  C10 UNL     1       5.023  -0.303  -0.870  1.00  0.00           C  
HETATM   16  O5  UNL     1       6.305  -0.729  -0.493  1.00  0.00           O  
HETATM   17  C11 UNL     1      -3.189  -1.695  -0.147  1.00  0.00           C  
HETATM   18  O6  UNL     1      -2.546  -2.225  -1.089  1.00  0.00           O  
HETATM   19  O7  UNL     1      -4.292  -2.409   0.358  1.00  0.00           O  
HETATM   20  H1  UNL     1      -4.772   2.305   1.161  1.00  0.00           H  
HETATM   21  H2  UNL     1      -3.563   2.579  -0.163  1.00  0.00           H  
HETATM   22  H3  UNL     1      -3.041   2.036   1.456  1.00  0.00           H  
HETATM   23  H4  UNL     1      -4.873   0.076   0.822  1.00  0.00           H  
HETATM   24  H5  UNL     1      -5.478   0.243  -1.366  1.00  0.00           H  
HETATM   25  H6  UNL     1      -3.729  -0.138  -1.789  1.00  0.00           H  
HETATM   26  H7  UNL     1      -4.310   1.541  -1.694  1.00  0.00           H  
HETATM   27  H8  UNL     1      -2.629  -0.476   1.522  1.00  0.00           H  
HETATM   28  H9  UNL     1      -1.755  -0.001  -1.291  1.00  0.00           H  
HETATM   29  H10 UNL     1      -0.287  -0.501   1.238  1.00  0.00           H  
HETATM   30  H11 UNL     1      -0.548  -1.690  -0.033  1.00  0.00           H  
HETATM   31  H12 UNL     1       2.462  -0.947  -1.360  1.00  0.00           H  
HETATM   32  H13 UNL     1       1.637  -1.211   1.341  1.00  0.00           H  
HETATM   33  H14 UNL     1       2.437   0.948   1.027  1.00  0.00           H  
HETATM   34  H15 UNL     1       3.393   2.414  -0.515  1.00  0.00           H  
HETATM   35  H16 UNL     1       4.200  -0.761   1.063  1.00  0.00           H  
HETATM   36  H17 UNL     1       5.506   0.819   1.755  1.00  0.00           H  
HETATM   37  H18 UNL     1       4.493  -1.084  -1.424  1.00  0.00           H  
HETATM   38  H19 UNL     1       5.149   0.608  -1.486  1.00  0.00           H  
HETATM   39  H20 UNL     1       6.250  -1.082   0.429  1.00  0.00           H  
HETATM   40  H21 UNL     1      -4.973  -2.766  -0.323  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    8    9
CONECT    9   10   11   31
CONECT   10   32
CONECT   11   12   13   33
CONECT   12   34
CONECT   13   14   15   35
CONECT   14   36
CONECT   15   16   37   38
CONECT   16   39
CONECT   17   18   18   19
CONECT   19   40
END

HMDB0252498
     RDKit          3D
Fructosylvaline
 40 39  0  0  0  0  0  0  0  0999 V2000
   -3.8364    1.9212    0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0340    0.5203    0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4075    0.5320   -1.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8279   -0.3647    0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6649    0.1278   -0.2575 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4640   -0.5763    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6624   -0.0006   -0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4742    0.8969   -1.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0246   -0.5280   -0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0474   -1.5693    0.5218 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    0.5991    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9014    1.6346   -0.8569 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2990    0.1165    0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0481    1.1393    0.9607 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0231   -0.3029   -0.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3047   -0.7291   -0.4927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1892   -1.6955   -0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5460   -2.2247   -1.0886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2919   -2.4094    0.3581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7720    2.3046    1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5631    2.5793   -0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0415    2.0360    1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8726    0.0762    0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4781    0.2432   -1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7287   -0.1380   -1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100    1.5412   -1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6289   -0.4765    1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7547   -0.0009   -1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2871   -0.5008    1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5478   -1.6902   -0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624   -0.9469   -1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6367   -1.2108    1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373    0.9482    1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926    2.4142   -0.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001   -0.7607    1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5058    0.8189    1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4928   -1.0844   -1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1490    0.6075   -1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2502   -1.0818    0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9730   -2.7657   -0.3229 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  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 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
  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  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 19 40  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-Methyl-2-[(3,4,5,6-tetrahydroxy-2-oxohexyl)amino]butanoate	HMDB

Chemical Formula

C₁₁H₂₁NO₇

Average Molecular Weight

279.289

Monoisotopic Molecular Weight

279.13180202

IUPAC Name

3-methyl-2-[(3,4,5,6-tetrahydroxy-2-oxohexyl)amino]butanoic acid

Traditional Name

3-methyl-2-[(3,4,5,6-tetrahydroxy-2-oxohexyl)amino]butanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)C(NCC(=O)C(O)C(O)C(O)CO)C(O)=O

InChI Identifier

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

InChI Key

JEQHVKBNRPNQDY-UHFFFAOYSA-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
Alpha-amino acid
Hydroxy fatty acid
Branched fatty acid
Methyl-branched fatty acid
Monosaccharide
Beta-hydroxy ketone
Acyloin
Fatty acid
Fatty acyl
Alpha-hydroxy ketone
Alpha-aminoketone
1,3-aminoalcohol
Secondary alcohol
1,2-diol
Ketone
Amino acid
Secondary amine
Polyol
Carboxylic acid
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Organooxygen compound
Organic oxygen compound
Amine
Primary alcohol
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Alcohol
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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
logP	-2.4	ALOGPS
logP	-4.5	ChemAxon
logS	-0.51	ALOGPS
pKa (Strongest Acidic)	1.54	ChemAxon
pKa (Strongest Basic)	8.25	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	147.32 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	63.57 m³·mol⁻¹	ChemAxon
Polarizability	27.57 Å³	ChemAxon
Number of Rings	0	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
DeepCCS	[M+H]+	157.726	30932474
DeepCCS	[M-H]-	155.368	30932474
DeepCCS	[M-2H]-	188.253	30932474
DeepCCS	[M+Na]+	163.819	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fructosylvaline	CC(C)C(NCC(=O)C(O)C(O)C(O)CO)C(O)=O	3778.3	Standard polar	33892256
Fructosylvaline	CC(C)C(NCC(=O)C(O)C(O)C(O)CO)C(O)=O	1981.7	Standard non polar	33892256
Fructosylvaline	CC(C)C(NCC(=O)C(O)C(O)C(O)CO)C(O)=O	2305.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Fructosylvaline,6TMS,isomer #1	CC(C)C(NCC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2376.2	Semi standard non polar	33892256
Fructosylvaline,6TMS,isomer #1	CC(C)C(NCC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2457.0	Standard non polar	33892256
Fructosylvaline,6TMS,isomer #1	CC(C)C(NCC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2485.9	Standard polar	33892256
Fructosylvaline,6TMS,isomer #10	CC(C)C(C(=O)O[Si](C)(C)C)N(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2435.8	Semi standard non polar	33892256
Fructosylvaline,6TMS,isomer #10	CC(C)C(C(=O)O[Si](C)(C)C)N(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2486.8	Standard non polar	33892256
Fructosylvaline,6TMS,isomer #10	CC(C)C(C(=O)O[Si](C)(C)C)N(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2566.3	Standard polar	33892256
Fructosylvaline,6TMS,isomer #11	CC(C)C(C(=O)O[Si](C)(C)C)N(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2461.3	Semi standard non polar	33892256
Fructosylvaline,6TMS,isomer #11	CC(C)C(C(=O)O[Si](C)(C)C)N(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2452.9	Standard non polar	33892256
Fructosylvaline,6TMS,isomer #11	CC(C)C(C(=O)O[Si](C)(C)C)N(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2656.1	Standard polar	33892256
Fructosylvaline,6TMS,isomer #12	CC(C)C(C(=O)O[Si](C)(C)C)N(CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2428.6	Semi standard non polar	33892256
Fructosylvaline,6TMS,isomer #12	CC(C)C(C(=O)O[Si](C)(C)C)N(CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2499.6	Standard non polar	33892256
Fructosylvaline,6TMS,isomer #12	CC(C)C(C(=O)O[Si](C)(C)C)N(CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2599.5	Standard polar	33892256
Fructosylvaline,6TMS,isomer #13	CC(C)C(C(=O)O[Si](C)(C)C)N(C=C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2474.7	Semi standard non polar	33892256
Fructosylvaline,6TMS,isomer #13	CC(C)C(C(=O)O[Si](C)(C)C)N(C=C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2463.4	Standard non polar	33892256
Fructosylvaline,6TMS,isomer #13	CC(C)C(C(=O)O[Si](C)(C)C)N(C=C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2686.5	Standard polar	33892256
Fructosylvaline,6TMS,isomer #2	CC(C)C(NC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2370.2	Semi standard non polar	33892256
Fructosylvaline,6TMS,isomer #2	CC(C)C(NC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2479.5	Standard non polar	33892256
Fructosylvaline,6TMS,isomer #2	CC(C)C(NC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2547.7	Standard polar	33892256
Fructosylvaline,6TMS,isomer #3	CC(C)C(C(=O)O[Si](C)(C)C)N(CC(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2401.5	Semi standard non polar	33892256
Fructosylvaline,6TMS,isomer #3	CC(C)C(C(=O)O[Si](C)(C)C)N(CC(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2493.2	Standard non polar	33892256
Fructosylvaline,6TMS,isomer #3	CC(C)C(C(=O)O[Si](C)(C)C)N(CC(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2448.9	Standard polar	33892256
Fructosylvaline,6TMS,isomer #4	CC(C)C(C(=O)O)N(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2475.4	Semi standard non polar	33892256
Fructosylvaline,6TMS,isomer #4	CC(C)C(C(=O)O)N(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2477.5	Standard non polar	33892256
Fructosylvaline,6TMS,isomer #4	CC(C)C(C(=O)O)N(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2598.6	Standard polar	33892256
Fructosylvaline,6TMS,isomer #5	CC(C)C(C(=O)O)N(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2500.8	Semi standard non polar	33892256
Fructosylvaline,6TMS,isomer #5	CC(C)C(C(=O)O)N(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2433.4	Standard non polar	33892256
Fructosylvaline,6TMS,isomer #5	CC(C)C(C(=O)O)N(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2680.7	Standard polar	33892256
Fructosylvaline,6TMS,isomer #6	CC(C)C(C(=O)O[Si](C)(C)C)N(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)[Si](C)(C)C	2442.4	Semi standard non polar	33892256
Fructosylvaline,6TMS,isomer #6	CC(C)C(C(=O)O[Si](C)(C)C)N(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)[Si](C)(C)C	2485.5	Standard non polar	33892256
Fructosylvaline,6TMS,isomer #6	CC(C)C(C(=O)O[Si](C)(C)C)N(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)[Si](C)(C)C	2557.4	Standard polar	33892256
Fructosylvaline,6TMS,isomer #7	CC(C)C(C(=O)O[Si](C)(C)C)N(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)[Si](C)(C)C	2463.1	Semi standard non polar	33892256
Fructosylvaline,6TMS,isomer #7	CC(C)C(C(=O)O[Si](C)(C)C)N(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)[Si](C)(C)C	2446.9	Standard non polar	33892256
Fructosylvaline,6TMS,isomer #7	CC(C)C(C(=O)O[Si](C)(C)C)N(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)[Si](C)(C)C	2644.3	Standard polar	33892256
Fructosylvaline,6TMS,isomer #8	CC(C)C(C(=O)O[Si](C)(C)C)N(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C)[Si](C)(C)C	2437.1	Semi standard non polar	33892256
Fructosylvaline,6TMS,isomer #8	CC(C)C(C(=O)O[Si](C)(C)C)N(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C)[Si](C)(C)C	2491.9	Standard non polar	33892256
Fructosylvaline,6TMS,isomer #8	CC(C)C(C(=O)O[Si](C)(C)C)N(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C)[Si](C)(C)C	2544.8	Standard polar	33892256
Fructosylvaline,6TMS,isomer #9	CC(C)C(C(=O)O[Si](C)(C)C)N(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C)[Si](C)(C)C	2452.9	Semi standard non polar	33892256
Fructosylvaline,6TMS,isomer #9	CC(C)C(C(=O)O[Si](C)(C)C)N(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C)[Si](C)(C)C	2456.0	Standard non polar	33892256
Fructosylvaline,6TMS,isomer #9	CC(C)C(C(=O)O[Si](C)(C)C)N(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C)[Si](C)(C)C	2647.2	Standard polar	33892256
Fructosylvaline,7TMS,isomer #1	CC(C)C(C(=O)O[Si](C)(C)C)N(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2466.9	Semi standard non polar	33892256
Fructosylvaline,7TMS,isomer #1	CC(C)C(C(=O)O[Si](C)(C)C)N(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2560.6	Standard non polar	33892256
Fructosylvaline,7TMS,isomer #1	CC(C)C(C(=O)O[Si](C)(C)C)N(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2511.0	Standard polar	33892256
Fructosylvaline,7TMS,isomer #2	CC(C)C(C(=O)O[Si](C)(C)C)N(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2477.3	Semi standard non polar	33892256
Fructosylvaline,7TMS,isomer #2	CC(C)C(C(=O)O[Si](C)(C)C)N(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2518.0	Standard non polar	33892256
Fructosylvaline,7TMS,isomer #2	CC(C)C(C(=O)O[Si](C)(C)C)N(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2567.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Fructosylvaline GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-9320000000-260377b229e6cecc56a0	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fructosylvaline GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fructosylvaline GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fructosylvaline GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fructosylvaline GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fructosylvaline GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fructosylvaline GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fructosylvaline GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fructosylvaline GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fructosylvaline GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fructosylvaline GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fructosylvaline GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fructosylvaline GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fructosylvaline GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fructosylvaline GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fructosylvaline GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fructosylvaline GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fructosylvaline GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fructosylvaline GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fructosylvaline GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fructosylvaline GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fructosylvaline GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fructosylvaline GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fructosylvaline GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fructosylvaline GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-04	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 - Fructosylvaline 10V, Positive-QTOF	splash10-01ox-0190000000-0be035c7d9c9a0c91209	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fructosylvaline 20V, Positive-QTOF	splash10-03e9-6900000000-77ba364904bb945eeea0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fructosylvaline 40V, Positive-QTOF	splash10-08gr-9000000000-4848b8cc98f4dc7d6f6b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fructosylvaline 10V, Negative-QTOF	splash10-004i-1490000000-7a26994c2d7ad6e75f6d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fructosylvaline 20V, Negative-QTOF	splash10-0ap0-9400000000-a496e455f4fa2e09f123	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fructosylvaline 40V, Negative-QTOF	splash10-0a4r-9100000000-c507691a0072558512dc	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

59121301

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Fructosylvaline (HMDB0252498)

MOL for HMDB0252498 (Fructosylvaline)

3D MOL for HMDB0252498 (Fructosylvaline)

3D SDF for HMDB0252498 (Fructosylvaline)

3D-SDF for HMDB0252498 (Fructosylvaline)

PDB for HMDB0252498 (Fructosylvaline)

3D PDB for HMDB0252498 (Fructosylvaline)

SMILES for HMDB0252498 (Fructosylvaline)

INCHI for HMDB0252498 (Fructosylvaline)

Structure for HMDB0252498 (Fructosylvaline)

3D Structure for HMDB0252498 (Fructosylvaline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra