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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:05:55 UTC

Update Date

2022-03-07 02:55:32 UTC

HMDB ID

HMDB0037840

Secondary Accession Numbers

HMDB37840

Metabolite Identification

Common Name

N-(1-Deoxy-1-fructosyl)leucine

Description

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

Structure

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

HMDB0037840
     RDKit          3D
N-(1-Deoxy-1-fructosyl)leucine
 43 43  0  0  0  0  0  0  0  0999 V2000
   -4.5016   -0.4446    0.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7035    0.3949   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4640    1.7296   -0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3396    0.6738    0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4903   -0.5135    0.7929 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2279   -0.1269    1.2948 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6622    0.6460    0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2872    0.0514   -0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3703   -0.2910   -1.6438 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9703   -1.0978   -0.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3128   -0.9213   -0.3693 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0317   -1.5004    0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6440   -0.9512    2.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    0.5303   -0.5704 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6655    0.7334   -1.4011 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3095    0.9467   -1.3311 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0295    2.2774   -1.2935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5247   -1.6114   -0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6881   -2.5806    0.0042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3549   -1.7546   -1.2286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5120   -1.5020    0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5491   -0.0943    1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9994   -0.4765    1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7573   -0.0318   -1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0644    2.3148   -0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3497    2.2615    0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5371    1.4652   -0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8206    1.3869   -0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4623    1.2799    1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0235   -0.9376    1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1885   -0.7730    1.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5352    0.9071    1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2837    1.6627    0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -0.8179   -2.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900   -1.4529   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1145   -1.4142    0.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7752   -2.5875    0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3370   -0.5106    2.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340    1.1282    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0036   -0.1220   -1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4700    0.6068   -2.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7293    2.8650   -0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1132   -1.3480   -2.1262 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
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  1  0
 18 19  2  0
 18 20  1  0
 16  8  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  1
  6 31  1  0
  7 32  1  0
  7 33  1  0
  9 34  1  0
 11 35  1  6
 12 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  1
 15 40  1  0
 16 41  1  6
 17 42  1  0
 20 43  1  0
M  END

  Mrv0541 01231308352D          

 20 20  0  0  0  0            999 V2000
   -4.7483   -0.8101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4157   -1.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1608   -2.0796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3358   -2.0796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0809   -1.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2963   -1.0401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8509   -2.7471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6457   -2.7471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2004   -1.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8135   -1.5922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6042   -0.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2717   -0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2717   -1.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9862   -2.0774    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9862   -2.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7006   -3.3149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2717   -3.3149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7006   -1.6649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4975   -1.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0068   -0.4653    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
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 14 18  1  1  0  0  0
  5 19  1  0  0  0  0
 19 18  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037840

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H23NO7/c1-6(2)3-7(11(17)18)13-5-12(19)10(16)9(15)8(4-14)20-12/h6-10,13-16,19H,3-5H2,1-2H3,(H,17,18)/t7-,8+,9+,10-,12?/m0/s1

> <INCHI_KEY>
KGTRBDVOUPALMB-PPNLDZOPSA-N

> <FORMULA>
C12H23NO7

> <MOLECULAR_WEIGHT>
293.3135

> <EXACT_MASS>
293.147452095

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
29.28607086298884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.68

> <JCHEM_LOGP>
-3.6012679211510488

> <ALOGPS_LOGS>
-0.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.777001258467722

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6700093595596135

> <JCHEM_PKA_STRONGEST_BASIC>
8.748320818792168

> <JCHEM_POLAR_SURFACE_AREA>
139.48000000000002

> <JCHEM_REFRACTIVITY>
67.045

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.52e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037840
     RDKit          3D
N-(1-Deoxy-1-fructosyl)leucine
 43 43  0  0  0  0  0  0  0  0999 V2000
   -4.5016   -0.4446    0.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7035    0.3949   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4640    1.7296   -0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3396    0.6738    0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4903   -0.5135    0.7929 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2279   -0.1269    1.2948 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6622    0.6460    0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2872    0.0514   -0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3703   -0.2910   -1.6438 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9703   -1.0978   -0.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3128   -0.9213   -0.3693 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0317   -1.5004    0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6440   -0.9512    2.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    0.5303   -0.5704 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6655    0.7334   -1.4011 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3095    0.9467   -1.3311 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0295    2.2774   -1.2935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5247   -1.6114   -0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6881   -2.5806    0.0042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3549   -1.7546   -1.2286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5120   -1.5020    0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5491   -0.0943    1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9994   -0.4765    1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7573   -0.0318   -1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0644    2.3148   -0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3497    2.2615    0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5371    1.4652   -0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8206    1.3869   -0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4623    1.2799    1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0235   -0.9376    1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1885   -0.7730    1.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5352    0.9071    1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2837    1.6627    0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -0.8179   -2.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900   -1.4529   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1145   -1.4142    0.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7752   -2.5875    0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3370   -0.5106    2.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340    1.1282    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0036   -0.1220   -1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4700    0.6068   -2.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7293    2.8650   -0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1132   -1.3480   -2.1262 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
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  1  0
 18 19  2  0
 18 20  1  0
 16  8  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  1
  6 31  1  0
  7 32  1  0
  7 33  1  0
  9 34  1  0
 11 35  1  6
 12 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  1
 15 40  1  0
 16 41  1  6
 17 42  1  0
 20 43  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      -8.863  -1.512   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -10.109  -2.418   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.633  -3.882   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.093  -3.882   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.618  -2.418   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -6.153  -1.942   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -7.188  -5.128   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0     -10.539  -5.128   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0     -11.574  -1.942   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0     -12.719  -2.972   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.128  -0.663   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.374  -1.568   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.374  -3.108   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.708  -3.878   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.708  -5.418   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.041  -6.188   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -2.374  -6.188   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      -5.041  -3.108   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -6.529  -3.506   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.746  -0.869   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   19                                             
CONECT    6    5                                                            
CONECT    7    4                                                            
CONECT    8    3                                                            
CONECT    9    2   10                                                       
CONECT   10    9                                                            
CONECT   11   12                                                            
CONECT   12   11   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   14   19                                                       
CONECT   19    5   18                                                       
CONECT   20   12                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

COMPND    HMDB0037840
HETATM    1  C1  UNL     1      -4.502  -0.445   0.963  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.703   0.395  -0.050  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.464   1.730  -0.132  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.340   0.674   0.466  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.490  -0.514   0.793  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.228  -0.127   1.295  1.00  0.00           N  
HETATM    7  C6  UNL     1       0.662   0.646   0.553  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.287   0.051  -0.658  1.00  0.00           C  
HETATM    9  O1  UNL     1       0.370  -0.291  -1.644  1.00  0.00           O  
HETATM   10  O2  UNL     1       1.970  -1.098  -0.298  1.00  0.00           O  
HETATM   11  C8  UNL     1       3.313  -0.921  -0.369  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.032  -1.500   0.818  1.00  0.00           C  
HETATM   13  O3  UNL     1       3.644  -0.951   2.019  1.00  0.00           O  
HETATM   14  C10 UNL     1       3.550   0.530  -0.570  1.00  0.00           C  
HETATM   15  O4  UNL     1       4.665   0.733  -1.401  1.00  0.00           O  
HETATM   16  C11 UNL     1       2.310   0.947  -1.331  1.00  0.00           C  
HETATM   17  O5  UNL     1       2.030   2.277  -1.294  1.00  0.00           O  
HETATM   18  C12 UNL     1      -1.525  -1.611  -0.156  1.00  0.00           C  
HETATM   19  O6  UNL     1      -0.688  -2.581   0.004  1.00  0.00           O  
HETATM   20  O7  UNL     1      -2.355  -1.755  -1.229  1.00  0.00           O  
HETATM   21  H1  UNL     1      -4.512  -1.502   0.568  1.00  0.00           H  
HETATM   22  H2  UNL     1      -5.549  -0.094   1.051  1.00  0.00           H  
HETATM   23  H3  UNL     1      -3.999  -0.476   1.936  1.00  0.00           H  
HETATM   24  H4  UNL     1      -3.757  -0.032  -1.038  1.00  0.00           H  
HETATM   25  H5  UNL     1      -4.064   2.315  -0.959  1.00  0.00           H  
HETATM   26  H6  UNL     1      -4.350   2.261   0.811  1.00  0.00           H  
HETATM   27  H7  UNL     1      -5.537   1.465  -0.280  1.00  0.00           H  
HETATM   28  H8  UNL     1      -1.821   1.387  -0.221  1.00  0.00           H  
HETATM   29  H9  UNL     1      -2.462   1.280   1.415  1.00  0.00           H  
HETATM   30  H10 UNL     1      -2.024  -0.938   1.754  1.00  0.00           H  
HETATM   31  H11 UNL     1       0.189  -0.773   2.000  1.00  0.00           H  
HETATM   32  H12 UNL     1       1.535   0.907   1.243  1.00  0.00           H  
HETATM   33  H13 UNL     1       0.284   1.663   0.268  1.00  0.00           H  
HETATM   34  H14 UNL     1       0.889  -0.818  -2.332  1.00  0.00           H  
HETATM   35  H15 UNL     1       3.690  -1.453  -1.285  1.00  0.00           H  
HETATM   36  H16 UNL     1       5.114  -1.414   0.687  1.00  0.00           H  
HETATM   37  H17 UNL     1       3.775  -2.588   0.865  1.00  0.00           H  
HETATM   38  H18 UNL     1       4.337  -0.511   2.536  1.00  0.00           H  
HETATM   39  H19 UNL     1       3.634   1.128   0.360  1.00  0.00           H  
HETATM   40  H20 UNL     1       5.004  -0.122  -1.721  1.00  0.00           H  
HETATM   41  H21 UNL     1       2.470   0.607  -2.397  1.00  0.00           H  
HETATM   42  H22 UNL     1       2.729   2.865  -0.915  1.00  0.00           H  
HETATM   43  H23 UNL     1      -2.113  -1.348  -2.126  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    4   24
CONECT    3   25   26   27
CONECT    4    5   28   29
CONECT    5    6   18   30
CONECT    6    7   31
CONECT    7    8   32   33
CONECT    8    9   10   16
CONECT    9   34
CONECT   10   11
CONECT   11   12   14   35
CONECT   12   13   36   37
CONECT   13   38
CONECT   14   15   16   39
CONECT   15   40
CONECT   16   17   41
CONECT   17   42
CONECT   18   19   19   20
CONECT   20   43
END

HMDB0037840
     RDKit          3D
N-(1-Deoxy-1-fructosyl)leucine
 43 43  0  0  0  0  0  0  0  0999 V2000
   -4.5016   -0.4446    0.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7035    0.3949   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4640    1.7296   -0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3396    0.6738    0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4903   -0.5135    0.7929 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2279   -0.1269    1.2948 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6622    0.6460    0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2872    0.0514   -0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3703   -0.2910   -1.6438 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9703   -1.0978   -0.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3128   -0.9213   -0.3693 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0317   -1.5004    0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6440   -0.9512    2.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    0.5303   -0.5704 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6655    0.7334   -1.4011 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3095    0.9467   -1.3311 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0295    2.2774   -1.2935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5247   -1.6114   -0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6881   -2.5806    0.0042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3549   -1.7546   -1.2286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5120   -1.5020    0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5491   -0.0943    1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9994   -0.4765    1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7573   -0.0318   -1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0644    2.3148   -0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3497    2.2615    0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5371    1.4652   -0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8206    1.3869   -0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4623    1.2799    1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0235   -0.9376    1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1885   -0.7730    1.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5352    0.9071    1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2837    1.6627    0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -0.8179   -2.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900   -1.4529   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1145   -1.4142    0.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7752   -2.5875    0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3370   -0.5106    2.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340    1.1282    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0036   -0.1220   -1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4700    0.6068   -2.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7293    2.8650   -0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1132   -1.3480   -2.1262 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
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  1  0
 18 19  2  0
 18 20  1  0
 16  8  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  1
  6 31  1  0
  7 32  1  0
  7 33  1  0
  9 34  1  0
 11 35  1  6
 12 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  1
 15 40  1  0
 16 41  1  6
 17 42  1  0
 20 43  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

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

Chemical Formula

C₁₂H₂₃NO₇

Average Molecular Weight

293.3135

Monoisotopic Molecular Weight

293.147452095

IUPAC Name

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

Traditional Name

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

CAS Registry Number

34393-18-5

SMILES

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

InChI Identifier

InChI=1S/C12H23NO7/c1-6(2)3-7(11(17)18)13-5-12(19)10(16)9(15)8(4-14)20-12/h6-10,13-16,19H,3-5H2,1-2H3,(H,17,18)/t7-,8+,9+,10-,12?/m0/s1

InChI Key

KGTRBDVOUPALMB-PPNLDZOPSA-N

Chemical Taxonomy

Description

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

Leucine and derivatives

Alternative Parents

Substituents

Leucine 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: HMDB0037840)

Food

Food (HMDB: HMDB0037840)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037840)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	145 °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	152 g/L	ALOGPS
logP	-1.7	ALOGPS
logP	-3.6	ChemAxon
logS	-0.29	ALOGPS
pKa (Strongest Acidic)	1.67	ChemAxon
pKa (Strongest Basic)	8.75	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	7	ChemAxon
Refractivity	67.04 m³·mol⁻¹	ChemAxon
Polarizability	29.29 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]+	167.381	31661259
DarkChem	[M-H]-	164.732	31661259
DeepCCS	[M+H]+	173.598	30932474
DeepCCS	[M-H]-	170.461	30932474
DeepCCS	[M-2H]-	205.998	30932474
DeepCCS	[M+Na]+	182.164	30932474
AllCCS	[M+H]+	168.0	32859911
AllCCS	[M+H-H2O]+	165.0	32859911
AllCCS	[M+NH4]+	170.8	32859911
AllCCS	[M+Na]+	171.5	32859911
AllCCS	[M-H]-	167.7	32859911
AllCCS	[M+Na-2H]-	168.2	32859911
AllCCS	[M+HCOO]-	168.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(1-Deoxy-1-fructosyl)leucine	CC(C)C[C@H](NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(O)=O	3719.7	Standard polar	33892256
N-(1-Deoxy-1-fructosyl)leucine	CC(C)C[C@H](NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(O)=O	2156.1	Standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine	CC(C)C[C@H](NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(O)=O	2332.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(1-Deoxy-1-fructosyl)leucine,1TMS,isomer #1	CC(C)C[C@H](NCC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O)C(=O)O	2379.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,1TMS,isomer #2	CC(C)C[C@H](NCC1(O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O)C(=O)O	2347.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,1TMS,isomer #3	CC(C)C[C@H](NCC1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O)C(=O)O	2353.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,1TMS,isomer #4	CC(C)C[C@H](NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C)C(=O)O	2370.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,1TMS,isomer #5	CC(C)C[C@H](NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(=O)O[Si](C)(C)C	2281.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,1TMS,isomer #6	CC(C)C[C@@H](C(=O)O)N(CC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)[Si](C)(C)C	2404.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,2TMS,isomer #1	CC(C)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	2352.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,2TMS,isomer #10	CC(C)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	2345.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,2TMS,isomer #11	CC(C)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	2272.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,2TMS,isomer #12	CC(C)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	2392.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,2TMS,isomer #13	CC(C)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	2288.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,2TMS,isomer #14	CC(C)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	2412.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,2TMS,isomer #15	CC(C)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	2346.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,2TMS,isomer #2	CC(C)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	2360.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,2TMS,isomer #3	CC(C)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	2355.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,2TMS,isomer #4	CC(C)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	2282.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,2TMS,isomer #5	CC(C)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	2422.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,2TMS,isomer #6	CC(C)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	2319.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,2TMS,isomer #7	CC(C)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	2352.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,2TMS,isomer #8	CC(C)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	2269.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,2TMS,isomer #9	CC(C)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	2388.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,3TMS,isomer #1	CC(C)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	2335.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,3TMS,isomer #10	CC(C)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	2359.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,3TMS,isomer #11	CC(C)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	2323.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,3TMS,isomer #12	CC(C)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	2258.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,3TMS,isomer #13	CC(C)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	2364.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,3TMS,isomer #14	CC(C)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	2296.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,3TMS,isomer #15	CC(C)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	2389.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,3TMS,isomer #16	CC(C)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	2345.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,3TMS,isomer #17	CC(C)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	2286.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,3TMS,isomer #18	CC(C)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	2364.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,3TMS,isomer #19	CC(C)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	2346.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,3TMS,isomer #2	CC(C)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	2333.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,3TMS,isomer #20	CC(C)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	2357.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,3TMS,isomer #3	CC(C)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	2273.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,3TMS,isomer #4	CC(C)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	2394.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,3TMS,isomer #5	CC(C)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	2329.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,3TMS,isomer #6	CC(C)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	2295.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,3TMS,isomer #7	CC(C)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	2384.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,3TMS,isomer #8	CC(C)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	2285.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,3TMS,isomer #9	CC(C)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	2383.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,4TMS,isomer #1	CC(C)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	2326.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,4TMS,isomer #10	CC(C)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	2370.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,4TMS,isomer #11	CC(C)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	2289.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,4TMS,isomer #12	CC(C)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	2353.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,4TMS,isomer #13	CC(C)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	2346.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,4TMS,isomer #14	CC(C)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	2370.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,4TMS,isomer #15	CC(C)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	2351.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,4TMS,isomer #2	CC(C)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	2287.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,4TMS,isomer #3	CC(C)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	2372.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,4TMS,isomer #4	CC(C)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	2290.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,4TMS,isomer #4	CC(C)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	2290.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,4TMS,isomer #5	CC(C)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	2383.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,4TMS,isomer #6	CC(C)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	2366.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,4TMS,isomer #7	CC(C)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	2282.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,4TMS,isomer #8	CC(C)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	2381.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,4TMS,isomer #9	CC(C)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	2366.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,5TMS,isomer #1	CC(C)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	2305.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,5TMS,isomer #2	CC(C)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	2407.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,5TMS,isomer #3	CC(C)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	2385.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,5TMS,isomer #4	CC(C)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	2394.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,5TMS,isomer #5	CC(C)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	2400.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,5TMS,isomer #6	CC(C)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	2376.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,6TMS,isomer #1	CC(C)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	2442.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,6TMS,isomer #1	CC(C)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	2449.7	Standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,1TBDMS,isomer #1	CC(C)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	2617.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,1TBDMS,isomer #2	CC(C)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	2596.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,1TBDMS,isomer #3	CC(C)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	2589.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,1TBDMS,isomer #4	CC(C)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	2601.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,1TBDMS,isomer #5	CC(C)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	2534.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,1TBDMS,isomer #6	CC(C)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	2628.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,2TBDMS,isomer #1	CC(C)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	2813.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,2TBDMS,isomer #10	CC(C)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	2822.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,2TBDMS,isomer #11	CC(C)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	2778.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,2TBDMS,isomer #12	CC(C)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	2874.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,2TBDMS,isomer #13	CC(C)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	2793.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,2TBDMS,isomer #14	CC(C)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	2887.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,2TBDMS,isomer #15	CC(C)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	2825.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,2TBDMS,isomer #2	CC(C)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	2827.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,2TBDMS,isomer #3	CC(C)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	2830.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,2TBDMS,isomer #4	CC(C)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	2788.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,2TBDMS,isomer #5	CC(C)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	2884.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,2TBDMS,isomer #6	CC(C)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	2784.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,2TBDMS,isomer #7	CC(C)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	2826.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,2TBDMS,isomer #8	CC(C)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	2761.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,2TBDMS,isomer #9	CC(C)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	2858.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,3TBDMS,isomer #1	CC(C)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	3019.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,3TBDMS,isomer #10	CC(C)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	3079.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,3TBDMS,isomer #11	CC(C)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	3022.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,3TBDMS,isomer #12	CC(C)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	2985.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,3TBDMS,isomer #13	CC(C)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	3068.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,3TBDMS,isomer #14	CC(C)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	3024.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,3TBDMS,isomer #15	CC(C)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	3114.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,3TBDMS,isomer #16	CC(C)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	3059.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,3TBDMS,isomer #17	CC(C)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	3001.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,3TBDMS,isomer #18	CC(C)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	3089.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,3TBDMS,isomer #19	CC(C)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	3070.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,3TBDMS,isomer #2	CC(C)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	3040.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,3TBDMS,isomer #20	CC(C)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	3087.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,3TBDMS,isomer #3	CC(C)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	2993.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,3TBDMS,isomer #4	CC(C)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	3100.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,3TBDMS,isomer #5	CC(C)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	3022.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,3TBDMS,isomer #6	CC(C)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	3001.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,3TBDMS,isomer #7	CC(C)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	3106.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,3TBDMS,isomer #8	CC(C)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	3005.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,3TBDMS,isomer #9	CC(C)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	3107.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,4TBDMS,isomer #1	CC(C)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	3228.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,4TBDMS,isomer #10	CC(C)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	3291.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,4TBDMS,isomer #11	CC(C)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	3211.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,4TBDMS,isomer #12	CC(C)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	3280.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,4TBDMS,isomer #13	CC(C)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	3259.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,4TBDMS,isomer #14	CC(C)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	3297.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,4TBDMS,isomer #15	CC(C)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	3280.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,4TBDMS,isomer #2	CC(C)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	3187.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,4TBDMS,isomer #3	CC(C)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	3297.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,4TBDMS,isomer #4	CC(C)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	3208.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,4TBDMS,isomer #5	CC(C)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	3315.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,4TBDMS,isomer #6	CC(C)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	3281.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,4TBDMS,isomer #7	CC(C)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	3191.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,4TBDMS,isomer #8	CC(C)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	3304.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,4TBDMS,isomer #9	CC(C)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	3290.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,5TBDMS,isomer #1	CC(C)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	3375.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,5TBDMS,isomer #2	CC(C)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	3496.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,5TBDMS,isomer #3	CC(C)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	3470.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,5TBDMS,isomer #4	CC(C)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	3477.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,5TBDMS,isomer #5	CC(C)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	3470.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)leucine,5TBDMS,isomer #6	CC(C)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	3460.5	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)leucine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f96-9450000000-9165ae4f1009cad9182a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(1-Deoxy-1-fructosyl)leucine GC-MS (5 TMS) - 70eV, Positive	splash10-000i-9211047000-608a7bd9a3e74d97323d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(1-Deoxy-1-fructosyl)leucine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(1-Deoxy-1-fructosyl)leucine 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)leucine 10V, Positive-QTOF	splash10-0006-3690000000-d345a2f3bcd081e13cb6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)leucine 20V, Positive-QTOF	splash10-000y-6690000000-6b8d8234100a5a70f930	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)leucine 40V, Positive-QTOF	splash10-0005-9200000000-0a7243b4fddff3938db2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)leucine 10V, Negative-QTOF	splash10-0006-3390000000-2b5dbd9a867582084c1d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)leucine 20V, Negative-QTOF	splash10-000y-3490000000-e37dbf3f91f8338cb98b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)leucine 40V, Negative-QTOF	splash10-0006-9100000000-11c260483b0a3deb117b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)leucine 10V, Negative-QTOF	splash10-0006-0490000000-0b59c35c74da5ec18e76	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)leucine 20V, Negative-QTOF	splash10-053u-4980000000-476d17e027a7dca7c583	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)leucine 40V, Negative-QTOF	splash10-054o-9400000000-9ce46fffbaae0ba66fdc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)leucine 10V, Positive-QTOF	splash10-002f-0090000000-db205a074cda24a8a014	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)leucine 20V, Positive-QTOF	splash10-0006-3890000000-ef7c1d8d613c2c567d16	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)leucine 40V, Positive-QTOF	splash10-03dl-9300000000-c3a76d913e85d279f30c	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016991

KNApSAcK ID

Not Available

Chemspider ID

35014478

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752244

PDB ID

Not Available

ChEBI ID

136629

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)leucine (HMDB0037840)

MOL for HMDB0037840 (N-(1-Deoxy-1-fructosyl)leucine)

3D MOL for HMDB0037840 (N-(1-Deoxy-1-fructosyl)leucine)

3D SDF for HMDB0037840 (N-(1-Deoxy-1-fructosyl)leucine)

3D-SDF for HMDB0037840 (N-(1-Deoxy-1-fructosyl)leucine)

PDB for HMDB0037840 (N-(1-Deoxy-1-fructosyl)leucine)

3D PDB for HMDB0037840 (N-(1-Deoxy-1-fructosyl)leucine)

SMILES for HMDB0037840 (N-(1-Deoxy-1-fructosyl)leucine)

INCHI for HMDB0037840 (N-(1-Deoxy-1-fructosyl)leucine)

Structure for HMDB0037840 (N-(1-Deoxy-1-fructosyl)leucine)

3D Structure for HMDB0037840 (N-(1-Deoxy-1-fructosyl)leucine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra