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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:03:32 UTC

Update Date

2021-09-14 15:19:02 UTC

HMDB ID

HMDB0029060

Secondary Accession Numbers

HMDB29060

Metabolite Identification

Common Name

Threonylglutamic acid

Description

Threonylglutamic acid is a dipeptide composed of threonine and glutamic acid. It is an incomplete breakdown product of protein digestion or protein catabolism. Dipeptides are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Some dipeptides are known to have physiological or cell-signalling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis.

Structure

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

HMDB0029060
     RDKit          3D
Threonylglutamic acid
 33 32  0  0  0  0  0  0  0  0999 V2000
    4.0335   -0.5101   -1.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8851   -0.1341   -0.1773 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2747    0.7195    0.8429 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922    0.5127   -1.0373 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3434    1.7258   -1.5933 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5862    0.7910   -0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2194    1.9900   -0.1126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1414   -0.2252    0.4421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002    0.1171    1.2235 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5389   -0.6308    0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8013   -0.2757   -0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9923   -0.9491   -1.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6479   -1.7135   -0.4575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3474   -0.7137   -2.5059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0281   -0.2063    2.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0796   -0.6973    3.0104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9704    0.0202    3.6452 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9369   -1.5654   -1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9750   -0.4266   -0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096    0.1852   -1.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4564   -1.0481    0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2504    0.6188    0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5536   -0.1532   -1.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1065    2.0591   -0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5956    2.4666   -1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636   -1.2117    0.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4427    1.2106    1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3929   -0.2228    1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4893   -1.6975    0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8983   -0.5747   -1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9012    0.8069   -0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3817    0.2291   -2.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0877   -0.4971    4.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  9 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  1
  3 22  1  0
  4 23  1  6
  5 24  1  0
  5 25  1  0
  8 26  1  0
  9 27  1  1
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 14 32  1  0
 17 33  1  0
M  END


  Mrv1652304062014142D          

 17 16  0  0  0  0            999 V2000
10047.066710047.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10047.783810047.6498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10048.498110047.2380    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10049.212410047.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10049.926910047.2380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10049.212410048.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10046.353410047.6498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10045.638010047.2380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10044.924610047.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10045.638010046.4130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10046.353410048.4745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10047.066710046.4130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10048.498110046.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10049.214210045.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10049.214210045.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10048.498110044.7592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10049.930410044.7592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 12  2  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
  4  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  6  0  0  0
  8  9  1  0  0  0  0
  3 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  8 10  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0029060

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)/t4-,5+,7+/m1/s1

> <INCHI_KEY>
BECPPKYKPSRKCP-ZDLURKLDSA-N

> <FORMULA>
C9H16N2O6

> <MOLECULAR_WEIGHT>
248.235

> <EXACT_MASS>
248.100836243

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
23.101533365753994

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]pentanedioic acid

> <ALOGPS_LOGP>
-3.46

> <JCHEM_LOGP>
-4.6584877845569705

> <ALOGPS_LOGS>
-1.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.057063571104075

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.232284305786176

> <JCHEM_PKA_STRONGEST_BASIC>
7.922197501613934

> <JCHEM_POLAR_SURFACE_AREA>
149.95

> <JCHEM_REFRACTIVITY>
54.54760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029060
     RDKit          3D
Threonylglutamic acid
 33 32  0  0  0  0  0  0  0  0999 V2000
    4.0335   -0.5101   -1.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8851   -0.1341   -0.1773 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2747    0.7195    0.8429 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922    0.5127   -1.0373 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3434    1.7258   -1.5933 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5862    0.7910   -0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2194    1.9900   -0.1126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1414   -0.2252    0.4421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002    0.1171    1.2235 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5389   -0.6308    0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8013   -0.2757   -0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9923   -0.9491   -1.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6479   -1.7135   -0.4575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3474   -0.7137   -2.5059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0281   -0.2063    2.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0796   -0.6973    3.0104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9704    0.0202    3.6452 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9369   -1.5654   -1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9750   -0.4266   -0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096    0.1852   -1.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4564   -1.0481    0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2504    0.6188    0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5536   -0.1532   -1.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1065    2.0591   -0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5956    2.4666   -1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636   -1.2117    0.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4427    1.2106    1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3929   -0.2228    1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4893   -1.6975    0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8983   -0.5747   -1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9012    0.8069   -0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3817    0.2291   -2.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0877   -0.4971    4.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  9 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  1
  3 22  1  0
  4 23  1  6
  5 24  1  0
  5 25  1  0
  8 26  1  0
  9 27  1  1
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 14 32  1  0
 17 33  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0    8754.5258754.844   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    8755.8638755.613   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    8757.1968754.844   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8758.5308755.613   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8759.8648754.844   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8758.5308757.152   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8753.1938755.613   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8751.8588754.844   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8750.5268755.613   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0    8751.8588753.304   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0    8753.1938757.152   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0    8754.5258753.304   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0    8757.1968753.304   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8758.5338752.532   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8758.5338750.989   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0    8757.1968750.217   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0    8759.8708750.217   0.000  0.00  0.00           O+0
CONECT    1    2    7   12                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    1    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7                                                            
CONECT   12    1                                                            
CONECT   13    3   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0029060
HETATM    1  C1  UNL     1       4.033  -0.510  -1.082  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.885  -0.134  -0.177  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.275   0.719   0.843  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.792   0.513  -1.037  1.00  0.00           C  
HETATM    5  N1  UNL     1       2.343   1.726  -1.593  1.00  0.00           N  
HETATM    6  C4  UNL     1       0.586   0.791  -0.214  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.219   1.990  -0.113  1.00  0.00           O  
HETATM    8  N2  UNL     1      -0.141  -0.225   0.442  1.00  0.00           N  
HETATM    9  C5  UNL     1      -1.300   0.117   1.224  1.00  0.00           C  
HETATM   10  C6  UNL     1      -2.539  -0.631   0.787  1.00  0.00           C  
HETATM   11  C7  UNL     1      -2.801  -0.276  -0.657  1.00  0.00           C  
HETATM   12  C8  UNL     1      -3.992  -0.949  -1.197  1.00  0.00           C  
HETATM   13  O3  UNL     1      -4.648  -1.713  -0.458  1.00  0.00           O  
HETATM   14  O4  UNL     1      -4.347  -0.714  -2.506  1.00  0.00           O  
HETATM   15  C9  UNL     1      -1.028  -0.206   2.663  1.00  0.00           C  
HETATM   16  O5  UNL     1       0.080  -0.697   3.010  1.00  0.00           O  
HETATM   17  O6  UNL     1      -1.970   0.020   3.645  1.00  0.00           O  
HETATM   18  H1  UNL     1       3.937  -1.565  -1.429  1.00  0.00           H  
HETATM   19  H2  UNL     1       4.975  -0.427  -0.535  1.00  0.00           H  
HETATM   20  H3  UNL     1       4.110   0.185  -1.965  1.00  0.00           H  
HETATM   21  H4  UNL     1       2.456  -1.048   0.278  1.00  0.00           H  
HETATM   22  H5  UNL     1       4.250   0.619   0.951  1.00  0.00           H  
HETATM   23  H6  UNL     1       1.554  -0.153  -1.891  1.00  0.00           H  
HETATM   24  H7  UNL     1       3.106   2.059  -0.985  1.00  0.00           H  
HETATM   25  H8  UNL     1       1.596   2.467  -1.555  1.00  0.00           H  
HETATM   26  H9  UNL     1       0.164  -1.212   0.357  1.00  0.00           H  
HETATM   27  H10 UNL     1      -1.443   1.211   1.179  1.00  0.00           H  
HETATM   28  H11 UNL     1      -3.393  -0.223   1.374  1.00  0.00           H  
HETATM   29  H12 UNL     1      -2.489  -1.697   0.989  1.00  0.00           H  
HETATM   30  H13 UNL     1      -1.898  -0.575  -1.233  1.00  0.00           H  
HETATM   31  H14 UNL     1      -2.901   0.807  -0.748  1.00  0.00           H  
HETATM   32  H15 UNL     1      -4.382   0.229  -2.852  1.00  0.00           H  
HETATM   33  H16 UNL     1      -2.088  -0.497   4.484  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    4   21
CONECT    3   22
CONECT    4    5    6   23
CONECT    5   24   25
CONECT    6    7    7    8
CONECT    8    9   26
CONECT    9   10   15   27
CONECT   10   11   28   29
CONECT   11   12   30   31
CONECT   12   13   13   14
CONECT   14   32
CONECT   15   16   16   17
CONECT   17   33
END

HMDB0029060
     RDKit          3D
Threonylglutamic acid
 33 32  0  0  0  0  0  0  0  0999 V2000
    4.0335   -0.5101   -1.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8851   -0.1341   -0.1773 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2747    0.7195    0.8429 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922    0.5127   -1.0373 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3434    1.7258   -1.5933 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5862    0.7910   -0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2194    1.9900   -0.1126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1414   -0.2252    0.4421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002    0.1171    1.2235 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5389   -0.6308    0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8013   -0.2757   -0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9923   -0.9491   -1.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6479   -1.7135   -0.4575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3474   -0.7137   -2.5059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0281   -0.2063    2.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0796   -0.6973    3.0104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9704    0.0202    3.6452 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9369   -1.5654   -1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9750   -0.4266   -0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096    0.1852   -1.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4564   -1.0481    0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2504    0.6188    0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5536   -0.1532   -1.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1065    2.0591   -0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5956    2.4666   -1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636   -1.2117    0.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4427    1.2106    1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3929   -0.2228    1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4893   -1.6975    0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8983   -0.5747   -1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9012    0.8069   -0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3817    0.2291   -2.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0877   -0.4971    4.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  9 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  1
  3 22  1  0
  4 23  1  6
  5 24  1  0
  5 25  1  0
  8 26  1  0
  9 27  1  1
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 14 32  1  0
 17 33  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-THR-L-Glu	ChEBI
TE	ChEBI
Threoninyl-glutamate	ChEBI
Threoninyl-glutamic acid	Generator
Threonylglutamate	Generator
L-Threoninyl-L-glutamate	HMDB
L-Threoninyl-L-glutamic acid	HMDB
L-Threonyl-L-glutamate	HMDB
L-Threonyl-L-glutamic acid	HMDB
N-L-Threoninyl-L-glutamate	HMDB
N-L-Threoninyl-L-glutamic acid	HMDB
N-L-Threonyl-L-glutamate	HMDB
N-L-Threonyl-L-glutamic acid	HMDB
N-Threoninylglutamate	HMDB
N-Threoninylglutamic acid	HMDB
N-Threonylglutamate	HMDB
N-Threonylglutamic acid	HMDB
T-e Dipeptide	HMDB
TE dipeptide	HMDB
THR-Glu	HMDB
Threonine glutamate dipeptide	HMDB
Threonine glutamic acid dipeptide	HMDB
Threonine-glutamate dipeptide	HMDB
Threonine-glutamic acid dipeptide	HMDB
Threoninylglutamate	HMDB
Threoninylglutamic acid	HMDB
Threonyl-glutamate	HMDB
Threonyl-glutamic acid	HMDB
Threonylglutamic acid	ChEBI

Chemical Formula

C₉H₁₆N₂O₆

Average Molecular Weight

248.235

Monoisotopic Molecular Weight

248.100836243

IUPAC Name

(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]pentanedioic acid

Traditional Name

(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]pentanedioic acid

CAS Registry Number

54532-73-9

SMILES

C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)/t4-,5+,7+/m1/s1

InChI Key

BECPPKYKPSRKCP-ZDLURKLDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Glutamic acid or derivatives
N-acyl-alpha-amino acid
N-acyl-l-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Dicarboxylic acid or derivatives
Fatty amide
N-acyl-amine
Fatty acyl
Fatty acid
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid
Hydrocarbon derivative
Organic nitrogen compound
Primary aliphatic amine
Organic oxide
Organopnictogen compound
Carbonyl group
Alcohol
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Primary amine
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dipeptide (CHEBI:74857 )

Ontology

Not Available

Physical Properties

State

Solid

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	-4.67	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	50.8 g/L	ALOGPS
logP	-3.5	ALOGPS
logP	-4.7	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	3.23	ChemAxon
pKa (Strongest Basic)	7.92	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	149.95 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	54.55 m³·mol⁻¹	ChemAxon
Polarizability	23.1 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	158.906	30932474
DeepCCS	[M-H]-	156.512	30932474
DeepCCS	[M-2H]-	189.529	30932474
DeepCCS	[M+Na]+	164.963	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Threonylglutamic acid	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCC(O)=O)C(O)=O	3499.3	Standard polar	33892256
Threonylglutamic acid	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCC(O)=O)C(O)=O	1955.5	Standard non polar	33892256
Threonylglutamic acid	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCC(O)=O)C(O)=O	2310.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Threonylglutamic acid,1TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O	2153.9	Semi standard non polar	33892256
Threonylglutamic acid,1TMS,isomer #2	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O	2161.6	Semi standard non polar	33892256
Threonylglutamic acid,1TMS,isomer #3	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C	2156.9	Semi standard non polar	33892256
Threonylglutamic acid,1TMS,isomer #4	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O	2174.2	Semi standard non polar	33892256
Threonylglutamic acid,1TMS,isomer #5	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C	2159.2	Semi standard non polar	33892256
Threonylglutamic acid,2TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O	2169.2	Semi standard non polar	33892256
Threonylglutamic acid,2TMS,isomer #10	C[C@@H](O)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2332.0	Semi standard non polar	33892256
Threonylglutamic acid,2TMS,isomer #11	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C	2215.1	Semi standard non polar	33892256
Threonylglutamic acid,2TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C	2164.9	Semi standard non polar	33892256
Threonylglutamic acid,2TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O	2225.0	Semi standard non polar	33892256
Threonylglutamic acid,2TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C	2188.9	Semi standard non polar	33892256
Threonylglutamic acid,2TMS,isomer #5	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2160.5	Semi standard non polar	33892256
Threonylglutamic acid,2TMS,isomer #6	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O	2198.6	Semi standard non polar	33892256
Threonylglutamic acid,2TMS,isomer #7	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2147.2	Semi standard non polar	33892256
Threonylglutamic acid,2TMS,isomer #8	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C	2204.9	Semi standard non polar	33892256
Threonylglutamic acid,2TMS,isomer #9	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2158.8	Semi standard non polar	33892256
Threonylglutamic acid,3TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2206.4	Semi standard non polar	33892256
Threonylglutamic acid,3TMS,isomer #10	C[C@@H](O)[C@@H](C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2329.4	Semi standard non polar	33892256
Threonylglutamic acid,3TMS,isomer #11	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2197.7	Semi standard non polar	33892256
Threonylglutamic acid,3TMS,isomer #12	C[C@@H](O)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2339.3	Semi standard non polar	33892256
Threonylglutamic acid,3TMS,isomer #13	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2217.1	Semi standard non polar	33892256
Threonylglutamic acid,3TMS,isomer #14	C[C@@H](O)[C@@H](C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2330.2	Semi standard non polar	33892256
Threonylglutamic acid,3TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O	2237.2	Semi standard non polar	33892256
Threonylglutamic acid,3TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2185.3	Semi standard non polar	33892256
Threonylglutamic acid,3TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C	2241.5	Semi standard non polar	33892256
Threonylglutamic acid,3TMS,isomer #5	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2194.9	Semi standard non polar	33892256
Threonylglutamic acid,3TMS,isomer #6	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2372.1	Semi standard non polar	33892256
Threonylglutamic acid,3TMS,isomer #7	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C	2220.5	Semi standard non polar	33892256
Threonylglutamic acid,3TMS,isomer #8	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2225.1	Semi standard non polar	33892256
Threonylglutamic acid,3TMS,isomer #9	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2168.6	Semi standard non polar	33892256
Threonylglutamic acid,4TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2269.6	Semi standard non polar	33892256
Threonylglutamic acid,4TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2259.6	Standard non polar	33892256
Threonylglutamic acid,4TMS,isomer #10	C[C@@H](O)[C@@H](C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2330.8	Semi standard non polar	33892256
Threonylglutamic acid,4TMS,isomer #10	C[C@@H](O)[C@@H](C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2407.3	Standard non polar	33892256
Threonylglutamic acid,4TMS,isomer #11	C[C@@H](O)[C@@H](C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2366.4	Semi standard non polar	33892256
Threonylglutamic acid,4TMS,isomer #11	C[C@@H](O)[C@@H](C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2371.0	Standard non polar	33892256
Threonylglutamic acid,4TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2219.6	Semi standard non polar	33892256
Threonylglutamic acid,4TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2312.3	Standard non polar	33892256
Threonylglutamic acid,4TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2372.4	Semi standard non polar	33892256
Threonylglutamic acid,4TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2355.5	Standard non polar	33892256
Threonylglutamic acid,4TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2236.6	Semi standard non polar	33892256
Threonylglutamic acid,4TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2309.1	Standard non polar	33892256
Threonylglutamic acid,4TMS,isomer #5	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2375.5	Semi standard non polar	33892256
Threonylglutamic acid,4TMS,isomer #5	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2329.1	Standard non polar	33892256
Threonylglutamic acid,4TMS,isomer #6	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2245.2	Semi standard non polar	33892256
Threonylglutamic acid,4TMS,isomer #6	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2284.2	Standard non polar	33892256
Threonylglutamic acid,4TMS,isomer #7	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2381.7	Semi standard non polar	33892256
Threonylglutamic acid,4TMS,isomer #7	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2389.8	Standard non polar	33892256
Threonylglutamic acid,4TMS,isomer #8	C[C@@H](O)[C@@H](C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2346.9	Semi standard non polar	33892256
Threonylglutamic acid,4TMS,isomer #8	C[C@@H](O)[C@@H](C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2345.8	Standard non polar	33892256
Threonylglutamic acid,4TMS,isomer #9	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2220.4	Semi standard non polar	33892256
Threonylglutamic acid,4TMS,isomer #9	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2272.5	Standard non polar	33892256
Threonylglutamic acid,5TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2378.2	Semi standard non polar	33892256
Threonylglutamic acid,5TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2380.4	Standard non polar	33892256
Threonylglutamic acid,5TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2266.1	Semi standard non polar	33892256
Threonylglutamic acid,5TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2329.7	Standard non polar	33892256
Threonylglutamic acid,5TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2391.7	Semi standard non polar	33892256
Threonylglutamic acid,5TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2430.9	Standard non polar	33892256
Threonylglutamic acid,5TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2411.0	Semi standard non polar	33892256
Threonylglutamic acid,5TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2408.0	Standard non polar	33892256
Threonylglutamic acid,5TMS,isomer #5	C[C@@H](O)[C@@H](C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2385.1	Semi standard non polar	33892256
Threonylglutamic acid,5TMS,isomer #5	C[C@@H](O)[C@@H](C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2414.5	Standard non polar	33892256
Threonylglutamic acid,6TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2458.3	Semi standard non polar	33892256
Threonylglutamic acid,6TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2455.5	Standard non polar	33892256
Threonylglutamic acid,1TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O	2393.2	Semi standard non polar	33892256
Threonylglutamic acid,1TBDMS,isomer #2	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2407.6	Semi standard non polar	33892256
Threonylglutamic acid,1TBDMS,isomer #3	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2386.3	Semi standard non polar	33892256
Threonylglutamic acid,1TBDMS,isomer #4	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O	2416.6	Semi standard non polar	33892256
Threonylglutamic acid,1TBDMS,isomer #5	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2393.3	Semi standard non polar	33892256
Threonylglutamic acid,2TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2633.7	Semi standard non polar	33892256
Threonylglutamic acid,2TBDMS,isomer #10	C[C@@H](O)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2764.3	Semi standard non polar	33892256
Threonylglutamic acid,2TBDMS,isomer #11	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2658.4	Semi standard non polar	33892256
Threonylglutamic acid,2TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2620.0	Semi standard non polar	33892256
Threonylglutamic acid,2TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O	2651.0	Semi standard non polar	33892256
Threonylglutamic acid,2TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2633.3	Semi standard non polar	33892256
Threonylglutamic acid,2TBDMS,isomer #5	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2616.3	Semi standard non polar	33892256
Threonylglutamic acid,2TBDMS,isomer #6	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2641.4	Semi standard non polar	33892256
Threonylglutamic acid,2TBDMS,isomer #7	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2623.8	Semi standard non polar	33892256
Threonylglutamic acid,2TBDMS,isomer #8	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2642.6	Semi standard non polar	33892256
Threonylglutamic acid,2TBDMS,isomer #9	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2618.7	Semi standard non polar	33892256
Threonylglutamic acid,3TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2867.6	Semi standard non polar	33892256
Threonylglutamic acid,3TBDMS,isomer #10	C[C@@H](O)[C@@H](C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3025.2	Semi standard non polar	33892256
Threonylglutamic acid,3TBDMS,isomer #11	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2900.6	Semi standard non polar	33892256
Threonylglutamic acid,3TBDMS,isomer #12	C[C@@H](O)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3007.2	Semi standard non polar	33892256
Threonylglutamic acid,3TBDMS,isomer #13	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2895.3	Semi standard non polar	33892256
Threonylglutamic acid,3TBDMS,isomer #14	C[C@@H](O)[C@@H](C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2995.4	Semi standard non polar	33892256
Threonylglutamic acid,3TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2883.3	Semi standard non polar	33892256
Threonylglutamic acid,3TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2874.2	Semi standard non polar	33892256
Threonylglutamic acid,3TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2877.8	Semi standard non polar	33892256
Threonylglutamic acid,3TBDMS,isomer #5	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2864.6	Semi standard non polar	33892256
Threonylglutamic acid,3TBDMS,isomer #6	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3020.3	Semi standard non polar	33892256
Threonylglutamic acid,3TBDMS,isomer #7	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2901.6	Semi standard non polar	33892256
Threonylglutamic acid,3TBDMS,isomer #8	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2871.7	Semi standard non polar	33892256
Threonylglutamic acid,3TBDMS,isomer #9	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2836.2	Semi standard non polar	33892256
Threonylglutamic acid,4TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3094.9	Semi standard non polar	33892256
Threonylglutamic acid,4TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2949.9	Standard non polar	33892256
Threonylglutamic acid,4TBDMS,isomer #10	C[C@@H](O)[C@@H](C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3232.0	Semi standard non polar	33892256
Threonylglutamic acid,4TBDMS,isomer #10	C[C@@H](O)[C@@H](C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3064.3	Standard non polar	33892256
Threonylglutamic acid,4TBDMS,isomer #11	C[C@@H](O)[C@@H](C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3217.6	Semi standard non polar	33892256
Threonylglutamic acid,4TBDMS,isomer #11	C[C@@H](O)[C@@H](C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3046.1	Standard non polar	33892256
Threonylglutamic acid,4TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3075.7	Semi standard non polar	33892256
Threonylglutamic acid,4TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3020.6	Standard non polar	33892256
Threonylglutamic acid,4TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3277.4	Semi standard non polar	33892256
Threonylglutamic acid,4TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3013.8	Standard non polar	33892256
Threonylglutamic acid,4TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3120.5	Semi standard non polar	33892256
Threonylglutamic acid,4TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2981.7	Standard non polar	33892256
Threonylglutamic acid,4TBDMS,isomer #5	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3252.6	Semi standard non polar	33892256
Threonylglutamic acid,4TBDMS,isomer #5	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2991.7	Standard non polar	33892256
Threonylglutamic acid,4TBDMS,isomer #6	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3117.2	Semi standard non polar	33892256
Threonylglutamic acid,4TBDMS,isomer #6	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2969.3	Standard non polar	33892256
Threonylglutamic acid,4TBDMS,isomer #7	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3245.6	Semi standard non polar	33892256
Threonylglutamic acid,4TBDMS,isomer #7	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3032.3	Standard non polar	33892256
Threonylglutamic acid,4TBDMS,isomer #8	C[C@@H](O)[C@@H](C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3246.5	Semi standard non polar	33892256
Threonylglutamic acid,4TBDMS,isomer #8	C[C@@H](O)[C@@H](C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3030.4	Standard non polar	33892256
Threonylglutamic acid,4TBDMS,isomer #9	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3085.7	Semi standard non polar	33892256
Threonylglutamic acid,4TBDMS,isomer #9	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2982.4	Standard non polar	33892256
Threonylglutamic acid,5TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3477.7	Semi standard non polar	33892256
Threonylglutamic acid,5TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3184.4	Standard non polar	33892256
Threonylglutamic acid,5TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3299.2	Semi standard non polar	33892256
Threonylglutamic acid,5TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3151.1	Standard non polar	33892256
Threonylglutamic acid,5TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3477.1	Semi standard non polar	33892256
Threonylglutamic acid,5TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3229.3	Standard non polar	33892256
Threonylglutamic acid,5TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3467.2	Semi standard non polar	33892256
Threonylglutamic acid,5TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3220.5	Standard non polar	33892256
Threonylglutamic acid,5TBDMS,isomer #5	C[C@@H](O)[C@@H](C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3433.0	Semi standard non polar	33892256
Threonylglutamic acid,5TBDMS,isomer #5	C[C@@H](O)[C@@H](C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3253.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Threonylglutamic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Threonylglutamic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Threonylglutamic acid GC-MS (TBDMS_2_11) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Threonylglutamic acid GC-MS (TBDMS_3_11) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Threonylglutamic acid GC-MS (TBDMS_3_13) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Threonylglutamic acid GC-MS ("Threonylglutamic acid,2TBDMS,#11" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - Threonylglutamic acid 10V, Negative-QTOF	splash10-004j-0920000000-26244501da502555a10e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonylglutamic acid 20V, Negative-QTOF	splash10-0ufr-0900000000-996c000caebd70dccfd0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonylglutamic acid 40V, Negative-QTOF	splash10-0udl-6900000000-988816081b382a67dc4c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonylglutamic acid 10V, Positive-QTOF	splash10-0002-1940000000-3f9b21e0ece6e142d06d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonylglutamic acid 20V, Positive-QTOF	splash10-0f89-2900000000-9d376626d5973f5c6f3d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonylglutamic acid 40V, Positive-QTOF	splash10-0udj-9600000000-3bad097d09ebbb261e78	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)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	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

FDB112066

KNApSAcK ID

Not Available

Chemspider ID

5383120

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7020163

PDB ID

Not Available

ChEBI ID

74857

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

Not Available

Showing metabocard for Threonylglutamic acid (HMDB0029060)

MOL for HMDB0029060 (Threonylglutamic acid)

3D MOL for HMDB0029060 (Threonylglutamic acid)

3D SDF for HMDB0029060 (Threonylglutamic acid)

3D-SDF for HMDB0029060 (Threonylglutamic acid)

PDB for HMDB0029060 (Threonylglutamic acid)

3D PDB for HMDB0029060 (Threonylglutamic acid)

SMILES for HMDB0029060 (Threonylglutamic acid)

INCHI for HMDB0029060 (Threonylglutamic acid)

Structure for HMDB0029060 (Threonylglutamic acid)

3D Structure for HMDB0029060 (Threonylglutamic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra