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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:06:18 UTC

Update Date

2022-03-07 02:55:32 UTC

HMDB ID

HMDB0037846

Secondary Accession Numbers

HMDB37846

Metabolite Identification

Common Name

N-(1-Deoxy-1-fructosyl)phenylalanine

Description

N-(1-Deoxy-1-fructosyl)phenylalanine, also known as N-(D-fructos-1-yl)-L-phenylalanine, belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. N-(1-Deoxy-1-fructosyl)phenylalanine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on N-(1-Deoxy-1-fructosyl)phenylalanine.

Structure

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

HMDB0037846
     RDKit          3D
N-(1-Deoxy-1-fructosyl)phenylalanine
 44 45  0  0  0  0  0  0  0  0999 V2000
    1.2090   -1.5378   -2.1672 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8119   -0.5932   -1.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995   -0.1164   -2.1596 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814    0.0407   -0.4129 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2091   -0.2866    0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5803    0.1714    0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5958   -0.5716    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8598   -0.0931   -0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1604    1.1786    0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1567    1.9691    0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8808    1.4647    1.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -0.5592   -0.1011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0407   -0.3902   -1.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2338   -1.1410   -0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9014   -2.4822   -0.2451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796   -0.5554    0.8441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2540    0.5461    0.5623 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0796    0.9411    1.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8778   -0.1582    2.0881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1326    0.2089   -0.6040 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1535    1.2700   -1.5206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4729   -1.0161   -1.2022 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3137   -2.1014   -0.9030 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6135   -0.6589   -2.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    1.1522   -0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411   -1.3958    0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8019    0.1638    1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3734   -1.5759   -0.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6097   -0.7540   -0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1704    1.5241    0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4416    2.9565    1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1294    2.1007    1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3057   -0.4006    0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113    0.7049   -1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9158   -0.7787   -2.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8400   -2.7694    0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6153    1.4052    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4276    1.2399    2.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7092    1.8230    1.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8188    0.0853    1.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1857    0.0181   -0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4739    2.0614   -1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3216   -0.9438   -2.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4033   -2.1462    0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 11  6  1  0
 22 14  1  0
  3 24  1  0
  4 25  1  6
  5 26  1  0
  5 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 15 36  1  0
 17 37  1  6
 18 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  1
 21 42  1  0
 22 43  1  6
 23 44  1  0
M  END

  Mrv0541 01231308482D          

 23 24  0  0  0  0            999 V2000
   -2.0753   -0.9410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7427   -1.4260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4878   -2.2105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6628   -2.2105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4079   -1.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6233   -1.1710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1779   -2.8780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9727   -2.8780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5274   -1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1405   -1.7231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4013   -0.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4013   -1.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6868   -2.2083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6868   -3.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0276   -3.4458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4013   -3.4458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0276   -1.7958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245   -2.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4013    0.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6869    0.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6869   -0.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1158   -0.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1158    0.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  1  0  0  0
  3  8  1  6  0  0  0
  2  9  1  1  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 13 17  1  1  0  0  0
  5 18  1  0  0  0  0
 18 17  1  0  0  0  0
 21 11  2  0  0  0  0
 11 22  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 19 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037846

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1OC(O)(CN[C@@H](CC2=CC=CC=C2)C(O)=O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H21NO7/c17-7-11-12(18)13(19)15(22,23-11)8-16-10(14(20)21)6-9-4-2-1-3-5-9/h1-5,10-13,16-19,22H,6-8H2,(H,20,21)/t10-,11+,12+,13-,15?/m0/s1

> <INCHI_KEY>
FAVRCIXPIVJIPN-VJDSNFAGSA-N

> <FORMULA>
C15H21NO7

> <MOLECULAR_WEIGHT>
327.3297

> <EXACT_MASS>
327.131802031

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
32.29566604152612

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.37

> <JCHEM_LOGP>
-3.198849521599371

> <ALOGPS_LOGS>
-1.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.754632963985715

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5990333675025674

> <JCHEM_PKA_STRONGEST_BASIC>
8.66057896220583

> <JCHEM_POLAR_SURFACE_AREA>
139.48000000000002

> <JCHEM_REFRACTIVITY>
77.99040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.79e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037846
     RDKit          3D
N-(1-Deoxy-1-fructosyl)phenylalanine
 44 45  0  0  0  0  0  0  0  0999 V2000
    1.2090   -1.5378   -2.1672 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8119   -0.5932   -1.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995   -0.1164   -2.1596 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814    0.0407   -0.4129 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2091   -0.2866    0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5803    0.1714    0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5958   -0.5716    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8598   -0.0931   -0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1604    1.1786    0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1567    1.9691    0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8808    1.4647    1.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -0.5592   -0.1011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0407   -0.3902   -1.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2338   -1.1410   -0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9014   -2.4822   -0.2451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796   -0.5554    0.8441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2540    0.5461    0.5623 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0796    0.9411    1.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8778   -0.1582    2.0881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1326    0.2089   -0.6040 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1535    1.2700   -1.5206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4729   -1.0161   -1.2022 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3137   -2.1014   -0.9030 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6135   -0.6589   -2.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    1.1522   -0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411   -1.3958    0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8019    0.1638    1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3734   -1.5759   -0.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6097   -0.7540   -0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1704    1.5241    0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4416    2.9565    1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1294    2.1007    1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3057   -0.4006    0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113    0.7049   -1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9158   -0.7787   -2.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8400   -2.7694    0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6153    1.4052    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4276    1.2399    2.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7092    1.8230    1.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8188    0.0853    1.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1857    0.0181   -0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4739    2.0614   -1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3216   -0.9438   -2.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4033   -2.1462    0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 11  6  1  0
 22 14  1  0
  3 24  1  0
  4 25  1  6
  5 26  1  0
  5 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 15 36  1  0
 17 37  1  6
 18 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  1
 21 42  1  0
 22 43  1  6
 23 44  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      -3.874  -1.757   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -5.120  -2.662   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.644  -4.126   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.104  -4.126   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.628  -2.662   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.163  -2.186   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -2.199  -5.372   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -5.549  -5.372   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -6.584  -2.186   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -7.729  -3.216   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.616  -1.812   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.616  -3.352   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.282  -4.122   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.282  -5.662   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.052  -6.432   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       2.616  -6.432   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      -0.052  -3.352   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -1.539  -3.751   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.616   1.268   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.282   0.498   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.282  -1.042   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.949  -1.042   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.949   0.498   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    1    6   18                                             
CONECT    6    5                                                            
CONECT    7    4                                                            
CONECT    8    3                                                            
CONECT    9    2   10                                                       
CONECT   10    9                                                            
CONECT   11   12   21   22                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   13   18                                                       
CONECT   18    5   17                                                       
CONECT   19   20   23                                                       
CONECT   20   19   21                                                       
CONECT   21   11   20                                                       
CONECT   22   11   23                                                       
CONECT   23   22   19                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0037846
HETATM    1  O1  UNL     1       1.209  -1.538  -2.167  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.812  -0.593  -1.627  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.000  -0.116  -2.160  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.281   0.041  -0.413  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.209  -0.287   0.745  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.580   0.171   0.581  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.596  -0.572   0.032  1.00  0.00           C  
HETATM    8  C6  UNL     1       5.860  -0.093  -0.101  1.00  0.00           C  
HETATM    9  C7  UNL     1       6.160   1.179   0.321  1.00  0.00           C  
HETATM   10  C8  UNL     1       5.157   1.969   0.886  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.881   1.465   1.012  1.00  0.00           C  
HETATM   12  N1  UNL     1       0.028  -0.559  -0.101  1.00  0.00           N  
HETATM   13  C10 UNL     1      -1.041  -0.390  -1.012  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.234  -1.141  -0.391  1.00  0.00           C  
HETATM   15  O3  UNL     1      -1.901  -2.482  -0.245  1.00  0.00           O  
HETATM   16  O4  UNL     1      -2.480  -0.555   0.844  1.00  0.00           O  
HETATM   17  C12 UNL     1      -3.254   0.546   0.562  1.00  0.00           C  
HETATM   18  C13 UNL     1      -4.080   0.941   1.787  1.00  0.00           C  
HETATM   19  O5  UNL     1      -4.878  -0.158   2.088  1.00  0.00           O  
HETATM   20  C14 UNL     1      -4.133   0.209  -0.604  1.00  0.00           C  
HETATM   21  O6  UNL     1      -4.153   1.270  -1.521  1.00  0.00           O  
HETATM   22  C15 UNL     1      -3.473  -1.016  -1.202  1.00  0.00           C  
HETATM   23  O7  UNL     1      -4.314  -2.101  -0.903  1.00  0.00           O  
HETATM   24  H1  UNL     1       3.613  -0.659  -2.740  1.00  0.00           H  
HETATM   25  H2  UNL     1       1.214   1.152  -0.531  1.00  0.00           H  
HETATM   26  H3  UNL     1       2.141  -1.396   0.921  1.00  0.00           H  
HETATM   27  H4  UNL     1       1.802   0.164   1.688  1.00  0.00           H  
HETATM   28  H5  UNL     1       4.373  -1.576  -0.301  1.00  0.00           H  
HETATM   29  H6  UNL     1       6.610  -0.754  -0.550  1.00  0.00           H  
HETATM   30  H7  UNL     1       7.170   1.524   0.200  1.00  0.00           H  
HETATM   31  H8  UNL     1       5.442   2.956   1.200  1.00  0.00           H  
HETATM   32  H9  UNL     1       3.129   2.101   1.452  1.00  0.00           H  
HETATM   33  H10 UNL     1      -0.306  -0.401   0.861  1.00  0.00           H  
HETATM   34  H11 UNL     1      -1.311   0.705  -1.099  1.00  0.00           H  
HETATM   35  H12 UNL     1      -0.916  -0.779  -2.026  1.00  0.00           H  
HETATM   36  H13 UNL     1      -1.840  -2.769   0.688  1.00  0.00           H  
HETATM   37  H14 UNL     1      -2.615   1.405   0.302  1.00  0.00           H  
HETATM   38  H15 UNL     1      -3.428   1.240   2.627  1.00  0.00           H  
HETATM   39  H16 UNL     1      -4.709   1.823   1.543  1.00  0.00           H  
HETATM   40  H17 UNL     1      -5.819   0.085   1.950  1.00  0.00           H  
HETATM   41  H18 UNL     1      -5.186   0.018  -0.299  1.00  0.00           H  
HETATM   42  H19 UNL     1      -4.474   2.061  -1.003  1.00  0.00           H  
HETATM   43  H20 UNL     1      -3.322  -0.944  -2.285  1.00  0.00           H  
HETATM   44  H21 UNL     1      -4.403  -2.146   0.102  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   24
CONECT    4    5   12   25
CONECT    5    6   26   27
CONECT    6    7    7   11
CONECT    7    8   28
CONECT    8    9    9   29
CONECT    9   10   30
CONECT   10   11   11   31
CONECT   11   32
CONECT   12   13   33
CONECT   13   14   34   35
CONECT   14   15   16   22
CONECT   15   36
CONECT   16   17
CONECT   17   18   20   37
CONECT   18   19   38   39
CONECT   19   40
CONECT   20   21   22   41
CONECT   21   42
CONECT   22   23   43
CONECT   23   44
END

HMDB0037846
     RDKit          3D
N-(1-Deoxy-1-fructosyl)phenylalanine
 44 45  0  0  0  0  0  0  0  0999 V2000
    1.2090   -1.5378   -2.1672 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8119   -0.5932   -1.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995   -0.1164   -2.1596 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814    0.0407   -0.4129 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2091   -0.2866    0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5803    0.1714    0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5958   -0.5716    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8598   -0.0931   -0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1604    1.1786    0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1567    1.9691    0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8808    1.4647    1.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -0.5592   -0.1011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0407   -0.3902   -1.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2338   -1.1410   -0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9014   -2.4822   -0.2451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796   -0.5554    0.8441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2540    0.5461    0.5623 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0796    0.9411    1.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8778   -0.1582    2.0881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1326    0.2089   -0.6040 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1535    1.2700   -1.5206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4729   -1.0161   -1.2022 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3137   -2.1014   -0.9030 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6135   -0.6589   -2.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    1.1522   -0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411   -1.3958    0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8019    0.1638    1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3734   -1.5759   -0.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6097   -0.7540   -0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1704    1.5241    0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4416    2.9565    1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1294    2.1007    1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3057   -0.4006    0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113    0.7049   -1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9158   -0.7787   -2.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8400   -2.7694    0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6153    1.4052    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4276    1.2399    2.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7092    1.8230    1.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8188    0.0853    1.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1857    0.0181   -0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4739    2.0614   -1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3216   -0.9438   -2.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4033   -2.1462    0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 11  6  1  0
 22 14  1  0
  3 24  1  0
  4 25  1  6
  5 26  1  0
  5 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 15 36  1  0
 17 37  1  6
 18 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  1
 21 42  1  0
 22 43  1  6
 23 44  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2S)-3-Phenyl-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl}amino)propanoic acid	ChEBI
N-(1-Deoxy-1-fructosyl)-L-phenylalanine	ChEBI
N-(D-Fructos-1-yl)-L-phenylalanine	ChEBI
N-(D-Fructos-1-yl)phenylalanine	ChEBI
(2S)-3-Phenyl-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl}amino)propanoate	Generator
1-[(1-Carboxy-2-phenylethyl)amino]-1-deoxyfructose, 9ci	HMDB

Chemical Formula

C₁₅H₂₁NO₇

Average Molecular Weight

327.3297

Monoisotopic Molecular Weight

327.131802031

IUPAC Name

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

Traditional Name

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

CAS Registry Number

87251-83-0

SMILES

OC[C@H]1OC(O)(CN[C@@H](CC2=CC=CC=C2)C(O)=O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C15H21NO7/c17-7-11-12(18)13(19)15(22,23-11)8-16-10(14(20)21)6-9-4-2-1-3-5-9/h1-5,10-13,16-19,22H,6-8H2,(H,20,21)/t10-,11+,12+,13-,15?/m0/s1

InChI Key

FAVRCIXPIVJIPN-VJDSNFAGSA-N

Chemical Taxonomy

Description

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

Phenylalanine and derivatives

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0037846)

Food

Food (HMDB: HMDB0037846)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037846)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	170 °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	27.9 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-3.2	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	1.6	ChemAxon
pKa (Strongest Basic)	8.66	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	77.99 m³·mol⁻¹	ChemAxon
Polarizability	32.3 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	174.617	31661259
DarkChem	[M-H]-	171.297	31661259
DeepCCS	[M+H]+	167.272	30932474
DeepCCS	[M-H]-	164.89	30932474
DeepCCS	[M-2H]-	199.093	30932474
DeepCCS	[M+Na]+	174.431	30932474
AllCCS	[M+H]+	177.3	32859911
AllCCS	[M+H-H2O]+	174.2	32859911
AllCCS	[M+NH4]+	180.1	32859911
AllCCS	[M+Na]+	180.9	32859911
AllCCS	[M-H]-	174.6	32859911
AllCCS	[M+Na-2H]-	174.7	32859911
AllCCS	[M+HCOO]-	174.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(1-Deoxy-1-fructosyl)phenylalanine	OC[C@H]1OC(O)(CN[C@@H](CC2=CC=CC=C2)C(O)=O)[C@@H](O)[C@@H]1O	3851.0	Standard polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine	OC[C@H]1OC(O)(CN[C@@H](CC2=CC=CC=C2)C(O)=O)[C@@H](O)[C@@H]1O	2423.4	Standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine	OC[C@H]1OC(O)(CN[C@@H](CC2=CC=CC=C2)C(O)=O)[C@@H](O)[C@@H]1O	2803.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(1-Deoxy-1-fructosyl)phenylalanine,1TMS,isomer #1	C[Si](C)(C)OC[C@H]1OC(O)(CN[C@@H](CC2=CC=CC=C2)C(=O)O)[C@@H](O)[C@@H]1O	2743.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,1TMS,isomer #2	C[Si](C)(C)OC1(CN[C@@H](CC2=CC=CC=C2)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O	2732.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,1TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O	2656.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,1TMS,isomer #4	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](CO)OC1(O)CN[C@@H](CC1=CC=CC=C1)C(=O)O	2732.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,1TMS,isomer #5	C[Si](C)(C)O[C@H]1[C@H](O)C(O)(CN[C@@H](CC2=CC=CC=C2)C(=O)O)O[C@@H]1CO	2728.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,1TMS,isomer #6	C[Si](C)(C)N(CC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)[C@@H](CC1=CC=CC=C1)C(=O)O	2785.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,2TMS,isomer #1	C[Si](C)(C)OC[C@H]1OC(CN[C@@H](CC2=CC=CC=C2)C(=O)O)(O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2715.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,2TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)NCC1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O	2638.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,2TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C	2639.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,2TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)N(CC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)[Si](C)(C)C	2703.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,2TMS,isomer #13	C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](CO)OC1(O)CN[C@@H](CC1=CC=CC=C1)C(=O)O	2681.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,2TMS,isomer #14	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](CO)OC1(O)CN([C@@H](CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	2741.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,2TMS,isomer #15	C[Si](C)(C)O[C@H]1[C@H](O)C(O)(CN([C@@H](CC2=CC=CC=C2)C(=O)O)[Si](C)(C)C)O[C@@H]1CO	2736.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,2TMS,isomer #2	C[Si](C)(C)OC[C@H]1OC(O)(CN[C@@H](CC2=CC=CC=C2)C(=O)O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2657.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,2TMS,isomer #3	C[Si](C)(C)OC[C@H]1OC(O)(CN[C@@H](CC2=CC=CC=C2)C(=O)O)[C@@H](O[Si](C)(C)C)[C@@H]1O	2709.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,2TMS,isomer #4	C[Si](C)(C)OC[C@H]1OC(O)(CN[C@@H](CC2=CC=CC=C2)C(=O)O)[C@@H](O)[C@@H]1O[Si](C)(C)C	2690.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,2TMS,isomer #5	C[Si](C)(C)OC[C@H]1OC(O)(CN([C@@H](CC2=CC=CC=C2)C(=O)O)[Si](C)(C)C)[C@@H](O)[C@@H]1O	2762.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,2TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)NCC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	2645.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,2TMS,isomer #7	C[Si](C)(C)O[C@H]1[C@H](O)C(CN[C@@H](CC2=CC=CC=C2)C(=O)O)(O[Si](C)(C)C)O[C@@H]1CO	2706.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,2TMS,isomer #8	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](CO)OC1(CN[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C	2700.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,2TMS,isomer #9	C[Si](C)(C)OC1(CN([C@@H](CC2=CC=CC=C2)C(=O)O)[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	2760.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,3TMS,isomer #1	C[Si](C)(C)OC[C@H]1OC(CN[C@@H](CC2=CC=CC=C2)C(=O)O[Si](C)(C)C)(O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2654.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,3TMS,isomer #10	C[Si](C)(C)OC[C@H]1OC(O)(CN([C@@H](CC2=CC=CC=C2)C(=O)O)[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2713.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,3TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)NCC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O	2641.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,3TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)NCC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C	2639.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,3TMS,isomer #13	C[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)N(CC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O)[Si](C)(C)C	2696.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,3TMS,isomer #14	C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](CO)OC1(CN[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C	2682.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,3TMS,isomer #15	C[Si](C)(C)O[C@H]1[C@H](O)C(CN([C@@H](CC2=CC=CC=C2)C(=O)O)[Si](C)(C)C)(O[Si](C)(C)C)O[C@@H]1CO	2717.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,3TMS,isomer #16	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](CO)OC1(CN([C@@H](CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C)O[Si](C)(C)C	2724.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,3TMS,isomer #17	C[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)NCC1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2630.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,3TMS,isomer #18	C[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)N(CC1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	2678.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,3TMS,isomer #19	C[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)N(CC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2687.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,3TMS,isomer #2	C[Si](C)(C)OC[C@H]1OC(CN[C@@H](CC2=CC=CC=C2)C(=O)O)(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2705.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,3TMS,isomer #20	C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](CO)OC1(O)CN([C@@H](CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	2689.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,3TMS,isomer #3	C[Si](C)(C)OC[C@H]1OC(CN[C@@H](CC2=CC=CC=C2)C(=O)O)(O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2697.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,3TMS,isomer #4	C[Si](C)(C)OC[C@H]1OC(CN([C@@H](CC2=CC=CC=C2)C(=O)O)[Si](C)(C)C)(O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2753.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,3TMS,isomer #5	C[Si](C)(C)OC[C@H]1OC(O)(CN[C@@H](CC2=CC=CC=C2)C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2658.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,3TMS,isomer #6	C[Si](C)(C)OC[C@H]1OC(O)(CN[C@@H](CC2=CC=CC=C2)C(=O)O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2635.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,3TMS,isomer #7	C[Si](C)(C)OC[C@H]1OC(O)(CN([C@@H](CC2=CC=CC=C2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H](O)[C@@H]1O	2707.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,3TMS,isomer #8	C[Si](C)(C)OC[C@H]1OC(O)(CN[C@@H](CC2=CC=CC=C2)C(=O)O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2684.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,3TMS,isomer #9	C[Si](C)(C)OC[C@H]1OC(O)(CN([C@@H](CC2=CC=CC=C2)C(=O)O)[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2721.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,4TMS,isomer #1	C[Si](C)(C)OC[C@H]1OC(CN[C@@H](CC2=CC=CC=C2)C(=O)O[Si](C)(C)C)(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2650.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,4TMS,isomer #10	C[Si](C)(C)OC[C@H]1OC(O)(CN([C@@H](CC2=CC=CC=C2)C(=O)O)[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2694.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,4TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)NCC1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2633.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,4TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)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	2693.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,4TMS,isomer #13	C[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)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	2694.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,4TMS,isomer #14	C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](CO)OC1(CN([C@@H](CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C)O[Si](C)(C)C	2715.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,4TMS,isomer #15	C[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)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	2672.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,4TMS,isomer #2	C[Si](C)(C)OC[C@H]1OC(CN[C@@H](CC2=CC=CC=C2)C(=O)O[Si](C)(C)C)(O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2646.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,4TMS,isomer #3	C[Si](C)(C)OC[C@H]1OC(CN([C@@H](CC2=CC=CC=C2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)(O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2717.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,4TMS,isomer #4	C[Si](C)(C)OC[C@H]1OC(CN[C@@H](CC2=CC=CC=C2)C(=O)O)(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2690.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,4TMS,isomer #5	C[Si](C)(C)OC[C@H]1OC(CN([C@@H](CC2=CC=CC=C2)C(=O)O)[Si](C)(C)C)(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2735.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,4TMS,isomer #6	C[Si](C)(C)OC[C@H]1OC(CN([C@@H](CC2=CC=CC=C2)C(=O)O)[Si](C)(C)C)(O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2731.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,4TMS,isomer #7	C[Si](C)(C)OC[C@H]1OC(O)(CN[C@@H](CC2=CC=CC=C2)C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2642.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,4TMS,isomer #8	C[Si](C)(C)OC[C@H]1OC(O)(CN([C@@H](CC2=CC=CC=C2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2694.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,4TMS,isomer #9	C[Si](C)(C)OC[C@H]1OC(O)(CN([C@@H](CC2=CC=CC=C2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2686.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,5TMS,isomer #1	C[Si](C)(C)OC[C@H]1OC(CN[C@@H](CC2=CC=CC=C2)C(=O)O[Si](C)(C)C)(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2656.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,5TMS,isomer #2	C[Si](C)(C)OC[C@H]1OC(CN([C@@H](CC2=CC=CC=C2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2721.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,5TMS,isomer #3	C[Si](C)(C)OC[C@H]1OC(CN([C@@H](CC2=CC=CC=C2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)(O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2710.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,5TMS,isomer #4	C[Si](C)(C)OC[C@H]1OC(CN([C@@H](CC2=CC=CC=C2)C(=O)O)[Si](C)(C)C)(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2747.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,5TMS,isomer #5	C[Si](C)(C)OC[C@H]1OC(O)(CN([C@@H](CC2=CC=CC=C2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2685.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,5TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)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	2704.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,6TMS,isomer #1	C[Si](C)(C)OC[C@H]1OC(CN([C@@H](CC2=CC=CC=C2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2750.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,6TMS,isomer #1	C[Si](C)(C)OC[C@H]1OC(CN([C@@H](CC2=CC=CC=C2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2700.5	Standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1OC(O)(CN[C@@H](CC2=CC=CC=C2)C(=O)O)[C@@H](O)[C@@H]1O	2987.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1(CN[C@@H](CC2=CC=CC=C2)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O	2975.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O	2929.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](CO)OC1(O)CN[C@@H](CC1=CC=CC=C1)C(=O)O	2969.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)C(O)(CN[C@@H](CC2=CC=CC=C2)C(=O)O)O[C@@H]1CO	2967.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)[C@@H](CC1=CC=CC=C1)C(=O)O	3016.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1OC(CN[C@@H](CC2=CC=CC=C2)C(=O)O)(O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3172.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)NCC1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3131.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3139.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)N(CC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)[Si](C)(C)C(C)(C)C	3200.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)OC1(O)CN[C@@H](CC1=CC=CC=C1)C(=O)O	3165.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](CO)OC1(O)CN([C@@H](CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3231.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)C(O)(CN([C@@H](CC2=CC=CC=C2)C(=O)O)[Si](C)(C)C(C)(C)C)O[C@@H]1CO	3230.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1OC(O)(CN[C@@H](CC2=CC=CC=C2)C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3140.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1OC(O)(CN[C@@H](CC2=CC=CC=C2)C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3175.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1OC(O)(CN[C@@H](CC2=CC=CC=C2)C(=O)O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3152.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1OC(O)(CN([C@@H](CC2=CC=CC=C2)C(=O)O)[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3241.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)NCC1(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	3137.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)C(CN[C@@H](CC2=CC=CC=C2)C(=O)O)(O[Si](C)(C)C(C)(C)C)O[C@@H]1CO	3177.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](CO)OC1(CN[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C(C)(C)C	3173.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1(CN([C@@H](CC2=CC=CC=C2)C(=O)O)[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	3233.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1OC(CN[C@@H](CC2=CC=CC=C2)C(=O)O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3322.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[C@H]1OC(O)(CN([C@@H](CC2=CC=CC=C2)C(=O)O)[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3405.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)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	3315.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)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	3313.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)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	3406.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)OC1(CN[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C(C)(C)C	3338.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)C(CN([C@@H](CC2=CC=CC=C2)C(=O)O)[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)O[C@@H]1CO	3434.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](CO)OC1(CN([C@@H](CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3432.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)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	3315.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)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	3394.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)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	3401.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1OC(CN[C@@H](CC2=CC=CC=C2)C(=O)O)(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3346.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)OC1(O)CN([C@@H](CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3412.5	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1OC(CN[C@@H](CC2=CC=CC=C2)C(=O)O)(O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3340.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1OC(CN([C@@H](CC2=CC=CC=C2)C(=O)O)[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3438.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1OC(O)(CN[C@@H](CC2=CC=CC=C2)C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3331.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@H]1OC(O)(CN[C@@H](CC2=CC=CC=C2)C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3309.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@H]1OC(O)(CN([C@@H](CC2=CC=CC=C2)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3402.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@H]1OC(O)(CN[C@@H](CC2=CC=CC=C2)C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3340.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC[C@H]1OC(O)(CN([C@@H](CC2=CC=CC=C2)C(=O)O)[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3430.9	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1OC(CN[C@@H](CC2=CC=CC=C2)C(=O)O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3480.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[C@H]1OC(O)(CN([C@@H](CC2=CC=CC=C2)C(=O)O)[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3585.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)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	3425.2	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)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	3572.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)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	3573.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)OC1(CN([C@@H](CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3597.7	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)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	3556.4	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1OC(CN[C@@H](CC2=CC=CC=C2)C(=O)O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3470.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1OC(CN([C@@H](CC2=CC=CC=C2)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3595.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1OC(CN[C@@H](CC2=CC=CC=C2)C(=O)O)(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3512.8	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1OC(CN([C@@H](CC2=CC=CC=C2)C(=O)O)[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3618.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@H]1OC(CN([C@@H](CC2=CC=CC=C2)C(=O)O)[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3610.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@H]1OC(O)(CN[C@@H](CC2=CC=CC=C2)C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3496.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@H]1OC(O)(CN([C@@H](CC2=CC=CC=C2)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3579.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC[C@H]1OC(O)(CN([C@@H](CC2=CC=CC=C2)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3560.6	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1OC(CN[C@@H](CC2=CC=CC=C2)C(=O)O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3612.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1OC(CN([C@@H](CC2=CC=CC=C2)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3746.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1OC(CN([C@@H](CC2=CC=CC=C2)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3742.1	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1OC(CN([C@@H](CC2=CC=CC=C2)C(=O)O)[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3779.3	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1OC(O)(CN([C@@H](CC2=CC=CC=C2)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3714.0	Semi standard non polar	33892256
N-(1-Deoxy-1-fructosyl)phenylalanine,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=CC=C1)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	3703.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-(1-Deoxy-1-fructosyl)phenylalanine GC-MS (Non-derivatized) - 70eV, Positive	splash10-06z9-9441000000-bb20fb6256ea9b1af94b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(1-Deoxy-1-fructosyl)phenylalanine GC-MS (5 TMS) - 70eV, Positive	splash10-0udi-2290043000-342f818e43f666e0ce57	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(1-Deoxy-1-fructosyl)phenylalanine 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)phenylalanine 10V, Negative-QTOF	splash10-004i-4349000000-6dd8de6c9ab3437433d8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)phenylalanine 20V, Negative-QTOF	splash10-01t9-4986000000-6e8cc87fe838aa9a151a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)phenylalanine 40V, Negative-QTOF	splash10-0006-9100000000-939fa76a53033c423aae	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)phenylalanine 10V, Negative-QTOF	splash10-004i-0159000000-2dabbcf63eecddc0feec	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)phenylalanine 20V, Negative-QTOF	splash10-0901-2942000000-7eb308b872ac24072731	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)phenylalanine 40V, Negative-QTOF	splash10-0bt9-9870000000-6eb95df8b0debef644c8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)phenylalanine 10V, Positive-QTOF	splash10-004i-3928000000-cc318dd5a57877ba95ef	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)phenylalanine 20V, Positive-QTOF	splash10-01si-4953000000-18a203f7532e5b4c4429	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)phenylalanine 40V, Positive-QTOF	splash10-003u-7900000000-de63add09d3aa1f761cc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)phenylalanine 10V, Positive-QTOF	splash10-03gi-0339000000-0bb2b2e7fc51513fc3dc	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)phenylalanine 20V, Positive-QTOF	splash10-03di-0894000000-c23c2819933bd5bd6d6f	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Deoxy-1-fructosyl)phenylalanine 40V, Positive-QTOF	splash10-001i-3910000000-2abafc9a2aad64375df9	2021-09-21	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

FDB016997

KNApSAcK ID

Not Available

Chemspider ID

35014483

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101039148

PDB ID

Not Available

ChEBI ID

136561

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)phenylalanine (HMDB0037846)

MOL for HMDB0037846 (N-(1-Deoxy-1-fructosyl)phenylalanine)

3D MOL for HMDB0037846 (N-(1-Deoxy-1-fructosyl)phenylalanine)

3D SDF for HMDB0037846 (N-(1-Deoxy-1-fructosyl)phenylalanine)

3D-SDF for HMDB0037846 (N-(1-Deoxy-1-fructosyl)phenylalanine)

PDB for HMDB0037846 (N-(1-Deoxy-1-fructosyl)phenylalanine)

3D PDB for HMDB0037846 (N-(1-Deoxy-1-fructosyl)phenylalanine)

SMILES for HMDB0037846 (N-(1-Deoxy-1-fructosyl)phenylalanine)

INCHI for HMDB0037846 (N-(1-Deoxy-1-fructosyl)phenylalanine)

Structure for HMDB0037846 (N-(1-Deoxy-1-fructosyl)phenylalanine)

3D Structure for HMDB0037846 (N-(1-Deoxy-1-fructosyl)phenylalanine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra