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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:59:44 UTC

Update Date

2022-03-07 02:55:52 UTC

HMDB ID

HMDB0038663

Secondary Accession Numbers

HMDB38663

Metabolite Identification

Common Name

D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose

Description

D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom. D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose has been detected, but not quantified in, fruits. This could make D-1-[(3-carboxypropyl)amino]-1-deoxyfructose a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose.

Structure

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

HMDB0038663
     RDKit          3D
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose
 37 37  0  0  0  0  0  0  0  0999 V2000
    3.2525    0.8922    1.0314 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0615    0.4268    0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7940    1.3229   -0.6030 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3300   -1.0034   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3456   -1.8886    0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481   -1.8616    0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366   -0.6180    0.1496 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1586   -1.0004   -0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0317    0.2078   -0.2721 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5635    1.1603   -1.2015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3054   -0.1712   -0.6735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2011    0.1434    0.3151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6018    0.3503   -0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4316    0.6664    0.8860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6124    1.4058    0.9142 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1786    1.7512    2.1193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1658    0.8990    1.0644 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2891    1.9396    1.2304 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5118    1.9083   -0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3437   -1.2230    0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4565   -1.2086   -1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3835   -1.6846    1.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6908   -2.9632    0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3517   -2.5576    0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8346   -2.2826   -0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5455   -0.0072   -0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4916   -1.6635    0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0967   -1.4579   -1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3544    2.0207   -0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1913   -0.6251    1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9494   -0.6242   -0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6146    1.1593   -0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3502   -0.0150    1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6305    2.1800    0.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3379    2.7418    2.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1343    0.1277    1.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6038    1.5523    1.3759 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17  9  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
 10 29  1  0
 12 30  1  1
 13 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  6
 16 35  1  0
 17 36  1  1
 18 37  1  0
M  END

  Mrv0541 01291301382D          

 18 18  0  0  0  0            999 V2000
   -7.2814    3.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6139    3.2026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8689    2.4180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6939    2.4180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9488    3.2026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7334    3.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9049    4.2645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1788    1.7505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3839    1.7505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8293    3.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4849    4.0174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2162    2.9054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4316    3.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8185    2.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0339    2.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4208    2.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6362    2.5662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5923    1.5043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  4  8  1  6  0  0  0
  3  9  1  1  0  0  0
  2 10  1  6  0  0  0
  2 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038663

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@](O)(CNCCCC(O)=O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H19NO7/c12-4-6-8(15)9(16)10(17,18-6)5-11-3-1-2-7(13)14/h6,8-9,11-12,15-17H,1-5H2,(H,13,14)/t6-,8-,9+,10-/m1/s1

> <INCHI_KEY>
HUEOABWGBTXQNF-SFKDOBOXSA-N

> <FORMULA>
C10H19NO7

> <MOLECULAR_WEIGHT>
265.2604

> <EXACT_MASS>
265.116151967

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
26.147993141282377

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.41

> <JCHEM_LOGP>
-4.9015453775967

> <ALOGPS_LOGS>
-0.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.753916131565854

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.681305905962967

> <JCHEM_PKA_STRONGEST_BASIC>
8.657899929802488

> <JCHEM_POLAR_SURFACE_AREA>
139.48000000000002

> <JCHEM_REFRACTIVITY>
58.331900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.38e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038663
     RDKit          3D
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose
 37 37  0  0  0  0  0  0  0  0999 V2000
    3.2525    0.8922    1.0314 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0615    0.4268    0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7940    1.3229   -0.6030 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3300   -1.0034   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3456   -1.8886    0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481   -1.8616    0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366   -0.6180    0.1496 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1586   -1.0004   -0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0317    0.2078   -0.2721 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5635    1.1603   -1.2015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3054   -0.1712   -0.6735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2011    0.1434    0.3151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6018    0.3503   -0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4316    0.6664    0.8860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6124    1.4058    0.9142 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1786    1.7512    2.1193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1658    0.8990    1.0644 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2891    1.9396    1.2304 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5118    1.9083   -0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3437   -1.2230    0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4565   -1.2086   -1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3835   -1.6846    1.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6908   -2.9632    0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3517   -2.5576    0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8346   -2.2826   -0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5455   -0.0072   -0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4916   -1.6635    0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0967   -1.4579   -1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3544    2.0207   -0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1913   -0.6251    1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9494   -0.6242   -0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6146    1.1593   -0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3502   -0.0150    1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6305    2.1800    0.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3379    2.7418    2.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1343    0.1277    1.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6038    1.5523    1.3759 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17  9  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
 10 29  1  0
 12 30  1  1
 13 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  6
 16 35  1  0
 17 36  1  1
 18 37  1  0
M  END

HEADER    PROTEIN                                 29-JAN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JAN-13         0                                  
HETATM    1  O   UNK     0     -13.592   6.883   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -12.346   5.978   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.822   4.514   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -14.362   4.514   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.838   5.978   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -16.302   6.454   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -16.622   7.960   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0     -15.267   3.268   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0     -11.917   3.268   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0     -10.881   6.454   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -12.105   7.499   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      -9.737   5.423   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -8.272   5.899   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.128   4.869   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.663   5.345   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.519   4.314   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.054   4.790   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -4.839   2.808   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3   10   11                                             
CONECT    3    2    4    9                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    1    6                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    4                                                            
CONECT    9    3                                                            
CONECT   10    2   12                                                       
CONECT   11    2                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0038663
HETATM    1  O1  UNL     1       3.253   0.892   1.031  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.061   0.427   0.192  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.794   1.323  -0.603  1.00  0.00           O  
HETATM    4  C2  UNL     1       4.330  -1.003  -0.054  1.00  0.00           C  
HETATM    5  C3  UNL     1       3.346  -1.889   0.606  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.948  -1.862   0.135  1.00  0.00           C  
HETATM    7  N1  UNL     1       1.237  -0.618   0.150  1.00  0.00           N  
HETATM    8  C5  UNL     1      -0.159  -1.000  -0.234  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.032   0.208  -0.272  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.563   1.160  -1.202  1.00  0.00           O  
HETATM   11  O4  UNL     1      -2.305  -0.171  -0.674  1.00  0.00           O  
HETATM   12  C7  UNL     1      -3.201   0.143   0.315  1.00  0.00           C  
HETATM   13  C8  UNL     1      -4.602   0.350  -0.190  1.00  0.00           C  
HETATM   14  O5  UNL     1      -5.432   0.666   0.886  1.00  0.00           O  
HETATM   15  C9  UNL     1      -2.612   1.406   0.914  1.00  0.00           C  
HETATM   16  O6  UNL     1      -3.179   1.751   2.119  1.00  0.00           O  
HETATM   17  C10 UNL     1      -1.166   0.899   1.064  1.00  0.00           C  
HETATM   18  O7  UNL     1      -0.289   1.940   1.230  1.00  0.00           O  
HETATM   19  H1  UNL     1       5.512   1.908  -0.212  1.00  0.00           H  
HETATM   20  H2  UNL     1       5.344  -1.223   0.403  1.00  0.00           H  
HETATM   21  H3  UNL     1       4.456  -1.209  -1.145  1.00  0.00           H  
HETATM   22  H4  UNL     1       3.384  -1.685   1.712  1.00  0.00           H  
HETATM   23  H5  UNL     1       3.691  -2.963   0.522  1.00  0.00           H  
HETATM   24  H6  UNL     1       1.352  -2.558   0.807  1.00  0.00           H  
HETATM   25  H7  UNL     1       1.835  -2.283  -0.898  1.00  0.00           H  
HETATM   26  H8  UNL     1       1.546  -0.007  -0.680  1.00  0.00           H  
HETATM   27  H9  UNL     1      -0.492  -1.664   0.566  1.00  0.00           H  
HETATM   28  H10 UNL     1      -0.097  -1.458  -1.221  1.00  0.00           H  
HETATM   29  H11 UNL     1      -0.354   2.021  -0.749  1.00  0.00           H  
HETATM   30  H12 UNL     1      -3.191  -0.625   1.101  1.00  0.00           H  
HETATM   31  H13 UNL     1      -4.949  -0.624  -0.589  1.00  0.00           H  
HETATM   32  H14 UNL     1      -4.615   1.159  -0.927  1.00  0.00           H  
HETATM   33  H15 UNL     1      -5.350  -0.015   1.609  1.00  0.00           H  
HETATM   34  H16 UNL     1      -2.630   2.180   0.146  1.00  0.00           H  
HETATM   35  H17 UNL     1      -3.338   2.742   2.102  1.00  0.00           H  
HETATM   36  H18 UNL     1      -1.134   0.128   1.844  1.00  0.00           H  
HETATM   37  H19 UNL     1       0.604   1.552   1.376  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   19
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7   24   25
CONECT    7    8   26
CONECT    8    9   27   28
CONECT    9   10   11   17
CONECT   10   29
CONECT   11   12
CONECT   12   13   15   30
CONECT   13   14   31   32
CONECT   14   33
CONECT   15   16   17   34
CONECT   16   35
CONECT   17   18   36
CONECT   18   37
END

HMDB0038663
     RDKit          3D
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose
 37 37  0  0  0  0  0  0  0  0999 V2000
    3.2525    0.8922    1.0314 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0615    0.4268    0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7940    1.3229   -0.6030 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3300   -1.0034   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3456   -1.8886    0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481   -1.8616    0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366   -0.6180    0.1496 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1586   -1.0004   -0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0317    0.2078   -0.2721 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5635    1.1603   -1.2015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3054   -0.1712   -0.6735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2011    0.1434    0.3151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6018    0.3503   -0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4316    0.6664    0.8860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6124    1.4058    0.9142 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1786    1.7512    2.1193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1658    0.8990    1.0644 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2891    1.9396    1.2304 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5118    1.9083   -0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3437   -1.2230    0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4565   -1.2086   -1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3835   -1.6846    1.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6908   -2.9632    0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3517   -2.5576    0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8346   -2.2826   -0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5455   -0.0072   -0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4916   -1.6635    0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0967   -1.4579   -1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3544    2.0207   -0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1913   -0.6251    1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9494   -0.6242   -0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6146    1.1593   -0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3502   -0.0150    1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6305    2.1800    0.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3379    2.7418    2.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1343    0.1277    1.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6038    1.5523    1.3759 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17  9  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
 10 29  1  0
 12 30  1  1
 13 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  6
 16 35  1  0
 17 36  1  1
 18 37  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-({[(2R,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl}amino)butanoate	HMDB

Chemical Formula

C₁₀H₁₉NO₇

Average Molecular Weight

265.2604

Monoisotopic Molecular Weight

265.116151967

IUPAC Name

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

Traditional Name

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

CAS Registry Number

10003-63-1

SMILES

OC[C@H]1O[C@](O)(CNCCCC(O)=O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C10H19NO7/c12-4-6-8(15)9(16)10(17,18-6)5-11-3-1-2-7(13)14/h6,8-9,11-12,15-17H,1-5H2,(H,13,14)/t6-,8-,9+,10-/m1/s1

InChI Key

HUEOABWGBTXQNF-SFKDOBOXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Gamma amino acids and derivatives

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Ingestion (HMDB: HMDB0038663)

Source

Exogenous

Exogenous (HMDB: HMDB0038663)

Food

Food (HMDB: HMDB0038663)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0038663)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038663)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	93.8 g/L	ALOGPS
logP	-2.4	ALOGPS
logP	-4.9	ChemAxon
logS	-0.45	ALOGPS
pKa (Strongest Acidic)	3.68	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	58.33 m³·mol⁻¹	ChemAxon
Polarizability	26.15 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]+	160.823	31661259
DarkChem	[M-H]-	152.619	31661259
DeepCCS	[M+H]+	159.112	30932474
DeepCCS	[M-H]-	156.754	30932474
DeepCCS	[M-2H]-	191.377	30932474
DeepCCS	[M+Na]+	166.335	30932474
AllCCS	[M+H]+	158.8	32859911
AllCCS	[M+H-H2O]+	155.5	32859911
AllCCS	[M+NH4]+	161.8	32859911
AllCCS	[M+Na]+	162.7	32859911
AllCCS	[M-H]-	159.7	32859911
AllCCS	[M+Na-2H]-	159.9	32859911
AllCCS	[M+HCOO]-	160.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose	OC[C@H]1O[C@](O)(CNCCCC(O)=O)[C@@H](O)[C@@H]1O	3823.5	Standard polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose	OC[C@H]1O[C@](O)(CNCCCC(O)=O)[C@@H](O)[C@@H]1O	2368.6	Standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose	OC[C@H]1O[C@](O)(CNCCCC(O)=O)[C@@H](O)[C@@H]1O	2308.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,1TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@](O)(CNCCCC(=O)O)[C@@H](O)[C@@H]1O	2315.5	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,1TMS,isomer #2	C[Si](C)(C)O[C@]1(CNCCCC(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O	2340.4	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,1TMS,isomer #3	C[Si](C)(C)OC(=O)CCCNC[C@@]1(O)O[C@H](CO)[C@@H](O)[C@@H]1O	2317.4	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,1TMS,isomer #4	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](CO)O[C@]1(O)CNCCCC(=O)O	2326.7	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,1TMS,isomer #5	C[Si](C)(C)O[C@H]1[C@H](O)[C@@](O)(CNCCCC(=O)O)O[C@@H]1CO	2321.0	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,1TMS,isomer #6	C[Si](C)(C)N(CCCC(=O)O)C[C@@]1(O)O[C@H](CO)[C@@H](O)[C@@H]1O	2445.9	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,2TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@](CNCCCC(=O)O)(O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2337.3	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,2TMS,isomer #10	C[Si](C)(C)OC(=O)CCCNC[C@@]1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O	2333.7	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,2TMS,isomer #11	C[Si](C)(C)OC(=O)CCCNC[C@@]1(O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C	2341.6	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,2TMS,isomer #12	C[Si](C)(C)OC(=O)CCCN(C[C@@]1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)[Si](C)(C)C	2405.5	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,2TMS,isomer #13	C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](CO)O[C@]1(O)CNCCCC(=O)O	2334.8	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,2TMS,isomer #14	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](CO)O[C@]1(O)CN(CCCC(=O)O)[Si](C)(C)C	2459.4	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,2TMS,isomer #15	C[Si](C)(C)O[C@H]1[C@H](O)[C@@](O)(CN(CCCC(=O)O)[Si](C)(C)C)O[C@@H]1CO	2449.8	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,2TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@](O)(CNCCCC(=O)O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2339.9	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,2TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@](O)(CNCCCC(=O)O)[C@@H](O[Si](C)(C)C)[C@@H]1O	2334.0	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,2TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@](O)(CNCCCC(=O)O)[C@@H](O)[C@@H]1O[Si](C)(C)C	2306.7	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,2TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@](O)(CN(CCCC(=O)O)[Si](C)(C)C)[C@@H](O)[C@@H]1O	2448.8	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,2TMS,isomer #6	C[Si](C)(C)OC(=O)CCCNC[C@@]1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	2324.0	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,2TMS,isomer #7	C[Si](C)(C)O[C@H]1[C@H](O)[C@](CNCCCC(=O)O)(O[Si](C)(C)C)O[C@@H]1CO	2349.3	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,2TMS,isomer #8	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](CO)O[C@@]1(CNCCCC(=O)O)O[Si](C)(C)C	2352.6	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,2TMS,isomer #9	C[Si](C)(C)O[C@]1(CN(CCCC(=O)O)[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	2475.8	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,3TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@](CNCCCC(=O)O[Si](C)(C)C)(O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2330.7	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,3TMS,isomer #10	C[Si](C)(C)OC[C@H]1O[C@](O)(CN(CCCC(=O)O)[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2431.0	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,3TMS,isomer #11	C[Si](C)(C)OC(=O)CCCNC[C@@]1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O	2331.3	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,3TMS,isomer #12	C[Si](C)(C)OC(=O)CCCNC[C@@]1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C	2326.9	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,3TMS,isomer #13	C[Si](C)(C)OC(=O)CCCN(C[C@@]1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O)[Si](C)(C)C	2430.6	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,3TMS,isomer #14	C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](CO)O[C@@]1(CNCCCC(=O)O)O[Si](C)(C)C	2338.2	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,3TMS,isomer #15	C[Si](C)(C)O[C@H]1[C@H](O)[C@](CN(CCCC(=O)O)[Si](C)(C)C)(O[Si](C)(C)C)O[C@@H]1CO	2449.9	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,3TMS,isomer #16	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](CO)O[C@@]1(CN(CCCC(=O)O)[Si](C)(C)C)O[Si](C)(C)C	2460.4	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,3TMS,isomer #17	C[Si](C)(C)OC(=O)CCCNC[C@@]1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2327.5	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,3TMS,isomer #18	C[Si](C)(C)OC(=O)CCCN(C[C@@]1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	2400.0	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,3TMS,isomer #19	C[Si](C)(C)OC(=O)CCCN(C[C@@]1(O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2408.3	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,3TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@](CNCCCC(=O)O)(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2347.9	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,3TMS,isomer #20	C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](CO)O[C@]1(O)CN(CCCC(=O)O)[Si](C)(C)C	2426.3	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,3TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@](CNCCCC(=O)O)(O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2340.9	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,3TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@](CN(CCCC(=O)O)[Si](C)(C)C)(O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2465.2	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,3TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@](O)(CNCCCC(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2360.3	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,3TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@](O)(CNCCCC(=O)O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2321.1	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,3TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@](O)(CN(CCCC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H](O)[C@@H]1O	2409.1	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,3TMS,isomer #8	C[Si](C)(C)OC[C@H]1O[C@](O)(CNCCCC(=O)O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2332.3	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,3TMS,isomer #9	C[Si](C)(C)OC[C@H]1O[C@](O)(CN(CCCC(=O)O)[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2459.0	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,4TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@](CNCCCC(=O)O[Si](C)(C)C)(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2319.6	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,4TMS,isomer #10	C[Si](C)(C)OC[C@H]1O[C@](O)(CN(CCCC(=O)O)[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2406.2	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,4TMS,isomer #11	C[Si](C)(C)OC(=O)CCCNC[C@@]1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2290.4	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,4TMS,isomer #12	C[Si](C)(C)OC(=O)CCCN(C[C@@]1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	2396.0	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,4TMS,isomer #13	C[Si](C)(C)OC(=O)CCCN(C[C@@]1(O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2416.2	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,4TMS,isomer #14	C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](CO)O[C@@]1(CN(CCCC(=O)O)[Si](C)(C)C)O[Si](C)(C)C	2434.6	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,4TMS,isomer #15	C[Si](C)(C)OC(=O)CCCN(C[C@@]1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2382.3	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,4TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@](CNCCCC(=O)O[Si](C)(C)C)(O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2303.6	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,4TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@](CN(CCCC(=O)O[Si](C)(C)C)[Si](C)(C)C)(O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2414.3	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,4TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@](CNCCCC(=O)O)(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2342.2	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,4TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@](CN(CCCC(=O)O)[Si](C)(C)C)(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2448.3	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,4TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@](CN(CCCC(=O)O)[Si](C)(C)C)(O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2428.5	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,4TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@](O)(CNCCCC(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2310.5	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,4TMS,isomer #8	C[Si](C)(C)OC[C@H]1O[C@](O)(CN(CCCC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2398.6	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,4TMS,isomer #9	C[Si](C)(C)OC[C@H]1O[C@](O)(CN(CCCC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2378.0	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,5TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@](CNCCCC(=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	2303.6	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,5TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@](CN(CCCC(=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	2410.1	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,5TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@](CN(CCCC(=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	2389.5	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,5TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@](CN(CCCC(=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	2447.1	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,5TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@](O)(CN(CCCC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2375.6	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,5TMS,isomer #6	C[Si](C)(C)OC(=O)CCCN(C[C@@]1(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	2412.9	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,6TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@](CN(CCCC(=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	2444.7	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,6TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@](CN(CCCC(=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	2416.2	Standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@](O)(CNCCCC(=O)O)[C@@H](O)[C@@H]1O	2577.2	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@]1(CNCCCC(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O	2584.7	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCCNC[C@@]1(O)O[C@H](CO)[C@@H](O)[C@@H]1O	2554.3	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](CO)O[C@]1(O)CNCCCC(=O)O	2562.3	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@](O)(CNCCCC(=O)O)O[C@@H]1CO	2562.3	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CCCC(=O)O)C[C@@]1(O)O[C@H](CO)[C@@H](O)[C@@H]1O	2677.0	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@](CNCCCC(=O)O)(O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	2809.7	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CCCNC[C@@]1(O)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	2817.3	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)CCCNC[C@@]1(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
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)CCCN(C[C@@]1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)[Si](C)(C)C(C)(C)C	2875.5	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,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)O[C@]1(O)CNCCCC(=O)O	2814.5	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](CO)O[C@]1(O)CN(CCCC(=O)O)[Si](C)(C)C(C)(C)C	2928.9	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@](O)(CN(CCCC(=O)O)[Si](C)(C)C(C)(C)C)O[C@@H]1CO	2921.0	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@](O)(CNCCCC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	2808.1	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@](O)(CNCCCC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	2820.9	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@](O)(CNCCCC(=O)O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	2783.4	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@](O)(CN(CCCC(=O)O)[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	2924.1	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CCCNC[C@@]1(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	2807.5	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@](CNCCCC(=O)O)(O[Si](C)(C)C(C)(C)C)O[C@@H]1CO	2821.4	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](CO)O[C@@]1(CNCCCC(=O)O)O[Si](C)(C)C(C)(C)C	2822.5	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@]1(CN(CCCC(=O)O)[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	2934.7	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@](CNCCCC(=O)O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3049.7	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@](O)(CN(CCCC(=O)O)[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3120.3	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)CCCNC[C@@]1(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	3056.6	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)CCCNC[C@@]1(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	3049.3	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)CCCN(C[C@@]1(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	3139.3	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,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)O[C@@]1(CNCCCC(=O)O)O[Si](C)(C)C(C)(C)C	3016.1	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@](CN(CCCC(=O)O)[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)O[C@@H]1CO	3144.9	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](CO)O[C@@]1(CN(CCCC(=O)O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3149.3	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)CCCNC[C@@]1(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	3045.9	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)CCCN(C[C@@]1(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	3121.6	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)CCCN(C[C@@]1(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	3128.5	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@](CNCCCC(=O)O)(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3034.0	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,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)O[C@]1(O)CN(CCCC(=O)O)[Si](C)(C)C(C)(C)C	3136.0	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@](CNCCCC(=O)O)(O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3023.9	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@](CN(CCCC(=O)O)[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3148.9	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@](O)(CNCCCC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3065.3	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@](O)(CNCCCC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3033.2	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@](O)(CN(CCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3107.0	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@](O)(CNCCCC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3017.0	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@](O)(CN(CCCC(=O)O)[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3163.2	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@](CNCCCC(=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	3230.1	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@](O)(CN(CCCC(=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	3332.2	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)CCCNC[C@@]1(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	3188.7	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)CCCN(C[C@@]1(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	3348.3	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)CCCN(C[C@@]1(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	3351.3	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,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)O[C@@]1(CN(CCCC(=O)O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3354.0	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)CCCN(C[C@@]1(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	3327.5	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@](CNCCCC(=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	3217.6	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@](CN(CCCC(=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	3349.0	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@](CNCCCC(=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	3192.9	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@](CN(CCCC(=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	3367.5	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@](CN(CCCC(=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	3348.5	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@](O)(CNCCCC(=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	3235.6	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@](O)(CN(CCCC(=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	3336.1	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@](O)(CN(CCCC(=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	3306.5	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@](CNCCCC(=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	3360.9	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@](CN(CCCC(=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	3502.7	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@](CN(CCCC(=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	3491.8	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@](CN(CCCC(=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	3543.1	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@](O)(CN(CCCC(=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	3468.5	Semi standard non polar	33892256
D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CCCN(C[C@@]1(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	3487.6	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 - D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kmu-9330000000-cd344512bf87c2ed6fca	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose GC-MS (5 TMS) - 70eV, Positive	splash10-000i-2911323000-61b30ccf3376a766d27a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose 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 - D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose 10V, Positive-QTOF	splash10-014j-4390000000-4c98a65970f35b76191f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose 20V, Positive-QTOF	splash10-014s-9360000000-b14951b0ecb502161f00	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose 40V, Positive-QTOF	splash10-00di-9100000000-d2ce48c6e0992a5e65a2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose 10V, Negative-QTOF	splash10-03di-3490000000-f41f0e5b77d9cf66083c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose 20V, Negative-QTOF	splash10-0w2a-5690000000-ebb9cb92acd85a32c99e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose 40V, Negative-QTOF	splash10-0006-9100000000-bff88a89e718639d167c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose 10V, Negative-QTOF	splash10-03di-0290000000-9c1d36ee8e4cfe84e51f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose 20V, Negative-QTOF	splash10-0nmj-2980000000-457c90bba7faef822a65	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose 40V, Negative-QTOF	splash10-0pi3-9750000000-0dcf2dc991bb4f900fc2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose 10V, Positive-QTOF	splash10-000t-0090000000-9713be39b0cce410ce7f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose 20V, Positive-QTOF	splash10-00l2-9770000000-fdb3769bde641a7cb2f9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose 40V, Positive-QTOF	splash10-0ukc-9700000000-f6fd4eff0df95838830a	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018062

KNApSAcK ID

Not Available

Chemspider ID

30777283

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752417

PDB ID

Not Available

ChEBI ID

138790

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 D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose (HMDB0038663)

MOL for HMDB0038663 (D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose)

3D MOL for HMDB0038663 (D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose)

3D SDF for HMDB0038663 (D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose)

3D-SDF for HMDB0038663 (D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose)

PDB for HMDB0038663 (D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose)

3D PDB for HMDB0038663 (D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose)

SMILES for HMDB0038663 (D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose)

INCHI for HMDB0038663 (D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose)

Structure for HMDB0038663 (D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose)

3D Structure for HMDB0038663 (D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra