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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:03:34 UTC

Update Date

2021-09-14 15:19:02 UTC

HMDB ID

HMDB0029071

Secondary Accession Numbers

HMDB29071

Metabolite Identification

Common Name

Threonylthreonine

Description

Threonylthreonine is a dipeptide composed of two threonine residues. 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

HMDB0029071
     RDKit          3D
Threonylthreonine
 31 30  0  0  0  0  0  0  0  0999 V2000
    2.9297   -0.7808   -1.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5102   -0.4666    0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6566   -0.0922    1.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5639    0.7152    0.3613 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3342    0.4577   -0.3448 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8905    0.4759    0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8840    0.7252    1.5890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655    0.2125   -0.3795 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8719   -0.0338   -1.7628 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8952   -0.9938    0.1876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2432   -0.8039    1.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0636   -1.1399   -0.5569 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2005    1.9384   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516    2.5629   -1.0958 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000    2.3500    0.3854 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805   -1.6014   -1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9101    0.1120   -1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9786   -1.1512   -1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0398   -1.3623    0.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4130   -0.1045    1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3513    0.9077    1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409    0.2547   -1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8387    1.0789   -0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4347    0.8009   -2.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2863   -0.8745   -1.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2860   -1.9017    0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1631    0.2855    1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2902   -1.1228    1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5880   -1.4160    2.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3928   -0.2335   -0.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7326    3.2949    0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
  4 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  4 21  1  1
  5 22  1  0
  8 23  1  6
  9 24  1  0
  9 25  1  0
 10 26  1  1
 11 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 15 31  1  0
M  END


  Mrv1652304062014162D          

 15 14  0  0  0  0            999 V2000
10048.898010049.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10049.615210049.4812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10050.329610049.0693    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10051.044110049.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10051.758710049.0693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10051.044110050.3061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10048.184510049.4812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10047.469010049.0693    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10046.755510049.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10047.469010048.2442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10048.184510050.3061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10048.898010048.2442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10050.329610048.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10051.045810047.8306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10049.613410047.8307    0.0000 C   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
  8 10  1  6  0  0  0
  3 13  1  6  0  0  0
 13 15  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029071

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H16N2O5/c1-3(11)5(9)7(13)10-6(4(2)12)8(14)15/h3-6,11-12H,9H2,1-2H3,(H,10,13)(H,14,15)/t3-,4?,5+,6+/m1/s1

> <INCHI_KEY>
DSGIVWSDDRDJIO-NQAPHZHOSA-N

> <FORMULA>
C8H16N2O5

> <MOLECULAR_WEIGHT>
220.225

> <EXACT_MASS>
220.105921623

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
21.168687337833365

> <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]-3-hydroxybutanoic acid

> <ALOGPS_LOGP>
-2.79

> <JCHEM_LOGP>
-4.641530229213362

> <ALOGPS_LOGS>
-0.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.63127519432497

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4947344422108677

> <JCHEM_PKA_STRONGEST_BASIC>
7.922068381001079

> <JCHEM_POLAR_SURFACE_AREA>
132.88

> <JCHEM_REFRACTIVITY>
49.7197

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.29e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029071
     RDKit          3D
Threonylthreonine
 31 30  0  0  0  0  0  0  0  0999 V2000
    2.9297   -0.7808   -1.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5102   -0.4666    0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6566   -0.0922    1.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5639    0.7152    0.3613 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3342    0.4577   -0.3448 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8905    0.4759    0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8840    0.7252    1.5890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655    0.2125   -0.3795 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8719   -0.0338   -1.7628 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8952   -0.9938    0.1876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2432   -0.8039    1.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0636   -1.1399   -0.5569 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2005    1.9384   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516    2.5629   -1.0958 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000    2.3500    0.3854 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805   -1.6014   -1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9101    0.1120   -1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9786   -1.1512   -1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0398   -1.3623    0.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4130   -0.1045    1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3513    0.9077    1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409    0.2547   -1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8387    1.0789   -0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4347    0.8009   -2.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2863   -0.8745   -1.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2860   -1.9017    0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1631    0.2855    1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2902   -1.1228    1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5880   -1.4160    2.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3928   -0.2335   -0.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7326    3.2949    0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
  4 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  4 21  1  1
  5 22  1  0
  8 23  1  6
  9 24  1  0
  9 25  1  0
 10 26  1  1
 11 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 15 31  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    8757.9438758.263   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    8759.2828759.032   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    8760.6158758.263   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8761.9498759.032   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8763.2838758.263   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8761.9498760.571   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8756.6118759.032   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8755.2758758.263   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8753.9448759.032   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0    8755.2758756.723   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0    8756.6118760.571   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0    8757.9438756.723   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0    8760.6158756.723   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0    8761.9528755.950   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0    8759.2788755.951   0.000  0.00  0.00           C+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   15   14                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0029071
HETATM    1  C1  UNL     1       2.930  -0.781  -1.113  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.510  -0.467   0.293  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.657  -0.092   1.011  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.564   0.715   0.361  1.00  0.00           C  
HETATM    5  N1  UNL     1       0.334   0.458  -0.345  1.00  0.00           N  
HETATM    6  C4  UNL     1      -0.891   0.476   0.335  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.884   0.725   1.589  1.00  0.00           O  
HETATM    8  C5  UNL     1      -2.166   0.212  -0.379  1.00  0.00           C  
HETATM    9  N2  UNL     1      -1.872  -0.034  -1.763  1.00  0.00           N  
HETATM   10  C6  UNL     1      -2.895  -0.994   0.188  1.00  0.00           C  
HETATM   11  C7  UNL     1      -3.243  -0.804   1.643  1.00  0.00           C  
HETATM   12  O3  UNL     1      -4.064  -1.140  -0.557  1.00  0.00           O  
HETATM   13  C8  UNL     1       2.201   1.938  -0.171  1.00  0.00           C  
HETATM   14  O4  UNL     1       1.652   2.563  -1.096  1.00  0.00           O  
HETATM   15  O5  UNL     1       3.400   2.350   0.385  1.00  0.00           O  
HETATM   16  H1  UNL     1       2.280  -1.601  -1.514  1.00  0.00           H  
HETATM   17  H2  UNL     1       2.910   0.112  -1.773  1.00  0.00           H  
HETATM   18  H3  UNL     1       3.979  -1.151  -1.078  1.00  0.00           H  
HETATM   19  H4  UNL     1       2.040  -1.362   0.730  1.00  0.00           H  
HETATM   20  H5  UNL     1       3.413  -0.105   1.958  1.00  0.00           H  
HETATM   21  H6  UNL     1       1.351   0.908   1.434  1.00  0.00           H  
HETATM   22  H7  UNL     1       0.341   0.255  -1.371  1.00  0.00           H  
HETATM   23  H8  UNL     1      -2.839   1.079  -0.228  1.00  0.00           H  
HETATM   24  H9  UNL     1      -1.435   0.801  -2.206  1.00  0.00           H  
HETATM   25  H10 UNL     1      -1.286  -0.874  -1.846  1.00  0.00           H  
HETATM   26  H11 UNL     1      -2.286  -1.902   0.012  1.00  0.00           H  
HETATM   27  H12 UNL     1      -3.163   0.286   1.872  1.00  0.00           H  
HETATM   28  H13 UNL     1      -4.290  -1.123   1.800  1.00  0.00           H  
HETATM   29  H14 UNL     1      -2.588  -1.416   2.301  1.00  0.00           H  
HETATM   30  H15 UNL     1      -4.393  -0.234  -0.809  1.00  0.00           H  
HETATM   31  H16 UNL     1       3.733   3.295   0.336  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    4   19
CONECT    3   20
CONECT    4    5   13   21
CONECT    5    6   22
CONECT    6    7    7    8
CONECT    8    9   10   23
CONECT    9   24   25
CONECT   10   11   12   26
CONECT   11   27   28   29
CONECT   12   30
CONECT   13   14   14   15
CONECT   15   31
END

HMDB0029071
     RDKit          3D
Threonylthreonine
 31 30  0  0  0  0  0  0  0  0999 V2000
    2.9297   -0.7808   -1.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5102   -0.4666    0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6566   -0.0922    1.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5639    0.7152    0.3613 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3342    0.4577   -0.3448 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8905    0.4759    0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8840    0.7252    1.5890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655    0.2125   -0.3795 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8719   -0.0338   -1.7628 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8952   -0.9938    0.1876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2432   -0.8039    1.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0636   -1.1399   -0.5569 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2005    1.9384   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516    2.5629   -1.0958 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000    2.3500    0.3854 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805   -1.6014   -1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9101    0.1120   -1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9786   -1.1512   -1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0398   -1.3623    0.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4130   -0.1045    1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3513    0.9077    1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409    0.2547   -1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8387    1.0789   -0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4347    0.8009   -2.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2863   -0.8745   -1.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2860   -1.9017    0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1631    0.2855    1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2902   -1.1228    1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5880   -1.4160    2.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3928   -0.2335   -0.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7326    3.2949    0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
  4 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  4 21  1  1
  5 22  1  0
  8 23  1  6
  9 24  1  0
  9 25  1  0
 10 26  1  1
 11 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 15 31  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2S)-2-{[(2S,3R)-2-amino-1,3-dihydroxybutylidene]amino}-3-hydroxybutanoate	HMDB
L-THR-L-THR	HMDB
L-Threoninyl-L-threonine	HMDB
L-Threonyl-L-threonine	HMDB
N-L-Threoninyl-L-threonine	HMDB
N-L-Threonyl-L-threonine	HMDB
N-Threoninylthreonine	HMDB
N-Threonylthreonine	HMDB
T-T Dipeptide	HMDB
TT Dipeptide	HMDB
THR-THR	HMDB
Threonine threonine dipeptide	HMDB
Threonine-threonine dipeptide	HMDB
Threoninyl-threonine	HMDB
Threoninylthreonine	HMDB
Threonyl-threonine	HMDB
Threonylthreonine	HMDB

Chemical Formula

C₈H₁₆N₂O₅

Average Molecular Weight

220.225

Monoisotopic Molecular Weight

220.105921623

IUPAC Name

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

Traditional Name

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

CAS Registry Number

96337-78-9

SMILES

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

InChI Identifier

InChI=1S/C8H16N2O5/c1-3(11)5(9)7(13)10-6(4(2)12)8(14)15/h3-6,11-12H,9H2,1-2H3,(H,10,13)(H,14,15)/t3-,4?,5+,6+/m1/s1

InChI Key

DSGIVWSDDRDJIO-NQAPHZHOSA-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
N-acyl-l-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Alpha-amino acid or derivatives
Short-chain hydroxy acid
Beta-hydroxy acid
Fatty acyl
Fatty acid
N-acyl-amine
Hydroxy acid
Fatty amide
Amino acid
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Amino acid or derivatives
Monocarboxylic acid or derivatives
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Not Available

Role

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	-4.64	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	72.9 g/L	ALOGPS
logP	-2.8	ALOGPS
logP	-4.6	ChemAxon
logS	-0.48	ALOGPS
pKa (Strongest Acidic)	3.49	ChemAxon
pKa (Strongest Basic)	7.92	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	132.88 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	49.72 m³·mol⁻¹	ChemAxon
Polarizability	21.17 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]+	157.451	30932474
DeepCCS	[M-H]-	155.056	30932474
DeepCCS	[M-2H]-	188.117	30932474
DeepCCS	[M+Na]+	163.364	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Threonylthreonine	C[C@@H](O)[C@H](N)C(=O)N[C@@H](C(C)O)C(O)=O	3290.0	Standard polar	33892256
Threonylthreonine	C[C@@H](O)[C@H](N)C(=O)N[C@@H](C(C)O)C(O)=O	1793.6	Standard non polar	33892256
Threonylthreonine	C[C@@H](O)[C@H](N)C(=O)N[C@@H](C(C)O)C(O)=O	2056.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Threonylthreonine,1TMS,isomer #1	CC(O)[C@H](NC(=O)[C@@H](N)[C@@H](C)O[Si](C)(C)C)C(=O)O	1892.6	Semi standard non polar	33892256
Threonylthreonine,1TMS,isomer #2	CC(O[Si](C)(C)C)[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)O	1878.5	Semi standard non polar	33892256
Threonylthreonine,1TMS,isomer #3	CC(O)[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)O[Si](C)(C)C	1878.3	Semi standard non polar	33892256
Threonylthreonine,1TMS,isomer #4	CC(O)[C@H](NC(=O)[C@@H](N[Si](C)(C)C)[C@@H](C)O)C(=O)O	1884.5	Semi standard non polar	33892256
Threonylthreonine,1TMS,isomer #5	CC(O)[C@@H](C(=O)O)N(C(=O)[C@@H](N)[C@@H](C)O)[Si](C)(C)C	1866.6	Semi standard non polar	33892256
Threonylthreonine,2TMS,isomer #1	CC(O[Si](C)(C)C)[C@H](NC(=O)[C@@H](N)[C@@H](C)O[Si](C)(C)C)C(=O)O	1932.6	Semi standard non polar	33892256
Threonylthreonine,2TMS,isomer #10	CC(O)[C@@H](C(=O)O)N(C(=O)[C@@H](N[Si](C)(C)C)[C@@H](C)O)[Si](C)(C)C	1936.3	Semi standard non polar	33892256
Threonylthreonine,2TMS,isomer #11	CC(O)[C@H](NC(=O)[C@H]([C@@H](C)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2051.1	Semi standard non polar	33892256
Threonylthreonine,2TMS,isomer #2	CC(O)[C@H](NC(=O)[C@@H](N)[C@@H](C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1929.4	Semi standard non polar	33892256
Threonylthreonine,2TMS,isomer #3	CC(O)[C@H](NC(=O)[C@@H](N[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C)C(=O)O	1959.3	Semi standard non polar	33892256
Threonylthreonine,2TMS,isomer #4	CC(O)[C@@H](C(=O)O)N(C(=O)[C@@H](N)[C@@H](C)O[Si](C)(C)C)[Si](C)(C)C	1912.7	Semi standard non polar	33892256
Threonylthreonine,2TMS,isomer #5	CC(O[Si](C)(C)C)[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)O[Si](C)(C)C	1917.1	Semi standard non polar	33892256
Threonylthreonine,2TMS,isomer #6	CC(O[Si](C)(C)C)[C@H](NC(=O)[C@@H](N[Si](C)(C)C)[C@@H](C)O)C(=O)O	1951.2	Semi standard non polar	33892256
Threonylthreonine,2TMS,isomer #7	CC(O[Si](C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)[C@@H](C)O)[Si](C)(C)C	1921.6	Semi standard non polar	33892256
Threonylthreonine,2TMS,isomer #8	CC(O)[C@H](NC(=O)[C@@H](N[Si](C)(C)C)[C@@H](C)O)C(=O)O[Si](C)(C)C	1953.9	Semi standard non polar	33892256
Threonylthreonine,2TMS,isomer #9	CC(O)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)[C@@H](C)O)[Si](C)(C)C	1863.4	Semi standard non polar	33892256
Threonylthreonine,3TMS,isomer #1	CC(O[Si](C)(C)C)[C@H](NC(=O)[C@@H](N)[C@@H](C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1981.9	Semi standard non polar	33892256
Threonylthreonine,3TMS,isomer #10	CC(O[Si](C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H](N[Si](C)(C)C)[C@@H](C)O)[Si](C)(C)C	1986.6	Semi standard non polar	33892256
Threonylthreonine,3TMS,isomer #11	CC(O[Si](C)(C)C)[C@H](NC(=O)[C@H]([C@@H](C)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2095.2	Semi standard non polar	33892256
Threonylthreonine,3TMS,isomer #12	CC(O)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N[Si](C)(C)C)[C@@H](C)O)[Si](C)(C)C	1938.1	Semi standard non polar	33892256
Threonylthreonine,3TMS,isomer #13	CC(O)[C@H](NC(=O)[C@H]([C@@H](C)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2068.5	Semi standard non polar	33892256
Threonylthreonine,3TMS,isomer #14	CC(O)[C@@H](C(=O)O)N(C(=O)[C@H]([C@@H](C)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2066.9	Semi standard non polar	33892256
Threonylthreonine,3TMS,isomer #2	CC(O[Si](C)(C)C)[C@H](NC(=O)[C@@H](N[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C)C(=O)O	2017.0	Semi standard non polar	33892256
Threonylthreonine,3TMS,isomer #3	CC(O[Si](C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)[C@@H](C)O[Si](C)(C)C)[Si](C)(C)C	1967.0	Semi standard non polar	33892256
Threonylthreonine,3TMS,isomer #4	CC(O)[C@H](NC(=O)[C@@H](N[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2001.9	Semi standard non polar	33892256
Threonylthreonine,3TMS,isomer #5	CC(O)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)[C@@H](C)O[Si](C)(C)C)[Si](C)(C)C	1936.2	Semi standard non polar	33892256
Threonylthreonine,3TMS,isomer #6	CC(O)[C@@H](C(=O)O)N(C(=O)[C@@H](N[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C)[Si](C)(C)C	1967.4	Semi standard non polar	33892256
Threonylthreonine,3TMS,isomer #7	CC(O)[C@H](NC(=O)[C@H]([C@@H](C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2098.4	Semi standard non polar	33892256
Threonylthreonine,3TMS,isomer #8	CC(O[Si](C)(C)C)[C@H](NC(=O)[C@@H](N[Si](C)(C)C)[C@@H](C)O)C(=O)O[Si](C)(C)C	1988.0	Semi standard non polar	33892256
Threonylthreonine,3TMS,isomer #9	CC(O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)[C@@H](C)O)[Si](C)(C)C	1938.9	Semi standard non polar	33892256
Threonylthreonine,4TMS,isomer #1	CC(O[Si](C)(C)C)[C@H](NC(=O)[C@@H](N[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2058.1	Semi standard non polar	33892256
Threonylthreonine,4TMS,isomer #1	CC(O[Si](C)(C)C)[C@H](NC(=O)[C@@H](N[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2010.3	Standard non polar	33892256
Threonylthreonine,4TMS,isomer #10	CC(O[Si](C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@H]([C@@H](C)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2129.3	Semi standard non polar	33892256
Threonylthreonine,4TMS,isomer #10	CC(O[Si](C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@H]([C@@H](C)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2148.2	Standard non polar	33892256
Threonylthreonine,4TMS,isomer #11	CC(O)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H]([C@@H](C)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2087.0	Semi standard non polar	33892256
Threonylthreonine,4TMS,isomer #11	CC(O)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H]([C@@H](C)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2134.9	Standard non polar	33892256
Threonylthreonine,4TMS,isomer #2	CC(O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)[C@@H](C)O[Si](C)(C)C)[Si](C)(C)C	1998.5	Semi standard non polar	33892256
Threonylthreonine,4TMS,isomer #2	CC(O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)[C@@H](C)O[Si](C)(C)C)[Si](C)(C)C	2089.5	Standard non polar	33892256
Threonylthreonine,4TMS,isomer #3	CC(O[Si](C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H](N[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C)[Si](C)(C)C	2027.5	Semi standard non polar	33892256
Threonylthreonine,4TMS,isomer #3	CC(O[Si](C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H](N[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C)[Si](C)(C)C	2063.3	Standard non polar	33892256
Threonylthreonine,4TMS,isomer #4	CC(O[Si](C)(C)C)[C@H](NC(=O)[C@H]([C@@H](C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2136.5	Semi standard non polar	33892256
Threonylthreonine,4TMS,isomer #4	CC(O[Si](C)(C)C)[C@H](NC(=O)[C@H]([C@@H](C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2087.7	Standard non polar	33892256
Threonylthreonine,4TMS,isomer #5	CC(O)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C)[Si](C)(C)C	1995.8	Semi standard non polar	33892256
Threonylthreonine,4TMS,isomer #5	CC(O)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C)[Si](C)(C)C	2054.0	Standard non polar	33892256
Threonylthreonine,4TMS,isomer #6	CC(O)[C@H](NC(=O)[C@H]([C@@H](C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2102.3	Semi standard non polar	33892256
Threonylthreonine,4TMS,isomer #6	CC(O)[C@H](NC(=O)[C@H]([C@@H](C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2085.5	Standard non polar	33892256
Threonylthreonine,4TMS,isomer #7	CC(O)[C@@H](C(=O)O)N(C(=O)[C@H]([C@@H](C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2108.1	Semi standard non polar	33892256
Threonylthreonine,4TMS,isomer #7	CC(O)[C@@H](C(=O)O)N(C(=O)[C@H]([C@@H](C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2148.6	Standard non polar	33892256
Threonylthreonine,4TMS,isomer #8	CC(O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N[Si](C)(C)C)[C@@H](C)O)[Si](C)(C)C	1995.4	Semi standard non polar	33892256
Threonylthreonine,4TMS,isomer #8	CC(O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N[Si](C)(C)C)[C@@H](C)O)[Si](C)(C)C	2046.0	Standard non polar	33892256
Threonylthreonine,4TMS,isomer #9	CC(O[Si](C)(C)C)[C@H](NC(=O)[C@H]([C@@H](C)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2091.3	Semi standard non polar	33892256
Threonylthreonine,4TMS,isomer #9	CC(O[Si](C)(C)C)[C@H](NC(=O)[C@H]([C@@H](C)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2098.5	Standard non polar	33892256
Threonylthreonine,5TMS,isomer #1	CC(O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C)[Si](C)(C)C	2071.6	Semi standard non polar	33892256
Threonylthreonine,5TMS,isomer #1	CC(O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C)[Si](C)(C)C	2119.9	Standard non polar	33892256
Threonylthreonine,5TMS,isomer #2	CC(O[Si](C)(C)C)[C@H](NC(=O)[C@H]([C@@H](C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2155.7	Semi standard non polar	33892256
Threonylthreonine,5TMS,isomer #2	CC(O[Si](C)(C)C)[C@H](NC(=O)[C@H]([C@@H](C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2145.7	Standard non polar	33892256
Threonylthreonine,5TMS,isomer #3	CC(O[Si](C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@H]([C@@H](C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2179.5	Semi standard non polar	33892256
Threonylthreonine,5TMS,isomer #3	CC(O[Si](C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@H]([C@@H](C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2210.6	Standard non polar	33892256
Threonylthreonine,5TMS,isomer #4	CC(O)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H]([C@@H](C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2151.2	Semi standard non polar	33892256
Threonylthreonine,5TMS,isomer #4	CC(O)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H]([C@@H](C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2203.3	Standard non polar	33892256
Threonylthreonine,5TMS,isomer #5	CC(O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H]([C@@H](C)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2163.2	Semi standard non polar	33892256
Threonylthreonine,5TMS,isomer #5	CC(O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H]([C@@H](C)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2206.3	Standard non polar	33892256
Threonylthreonine,6TMS,isomer #1	CC(O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H]([C@@H](C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2248.5	Semi standard non polar	33892256
Threonylthreonine,6TMS,isomer #1	CC(O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H]([C@@H](C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2268.1	Standard non polar	33892256
Threonylthreonine,1TBDMS,isomer #1	CC(O)[C@H](NC(=O)[C@@H](N)[C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)O	2132.7	Semi standard non polar	33892256
Threonylthreonine,1TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)O	2114.1	Semi standard non polar	33892256
Threonylthreonine,1TBDMS,isomer #3	CC(O)[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)O[Si](C)(C)C(C)(C)C	2115.5	Semi standard non polar	33892256
Threonylthreonine,1TBDMS,isomer #4	CC(O)[C@H](NC(=O)[C@@H](N[Si](C)(C)C(C)(C)C)[C@@H](C)O)C(=O)O	2143.8	Semi standard non polar	33892256
Threonylthreonine,1TBDMS,isomer #5	CC(O)[C@@H](C(=O)O)N(C(=O)[C@@H](N)[C@@H](C)O)[Si](C)(C)C(C)(C)C	2089.2	Semi standard non polar	33892256
Threonylthreonine,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@@H](N)[C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)O	2372.9	Semi standard non polar	33892256
Threonylthreonine,2TBDMS,isomer #10	CC(O)[C@@H](C(=O)O)N(C(=O)[C@@H](N[Si](C)(C)C(C)(C)C)[C@@H](C)O)[Si](C)(C)C(C)(C)C	2382.8	Semi standard non polar	33892256
Threonylthreonine,2TBDMS,isomer #11	CC(O)[C@H](NC(=O)[C@H]([C@@H](C)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2491.4	Semi standard non polar	33892256
Threonylthreonine,2TBDMS,isomer #2	CC(O)[C@H](NC(=O)[C@@H](N)[C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2363.1	Semi standard non polar	33892256
Threonylthreonine,2TBDMS,isomer #3	CC(O)[C@H](NC(=O)[C@@H](N[Si](C)(C)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)O	2394.8	Semi standard non polar	33892256
Threonylthreonine,2TBDMS,isomer #4	CC(O)[C@@H](C(=O)O)N(C(=O)[C@@H](N)[C@@H](C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2365.7	Semi standard non polar	33892256
Threonylthreonine,2TBDMS,isomer #5	CC(O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)O[Si](C)(C)C(C)(C)C	2344.2	Semi standard non polar	33892256
Threonylthreonine,2TBDMS,isomer #6	CC(O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@@H](N[Si](C)(C)C(C)(C)C)[C@@H](C)O)C(=O)O	2384.6	Semi standard non polar	33892256
Threonylthreonine,2TBDMS,isomer #7	CC(O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)[C@@H](C)O)[Si](C)(C)C(C)(C)C	2355.0	Semi standard non polar	33892256
Threonylthreonine,2TBDMS,isomer #8	CC(O)[C@H](NC(=O)[C@@H](N[Si](C)(C)C(C)(C)C)[C@@H](C)O)C(=O)O[Si](C)(C)C(C)(C)C	2389.7	Semi standard non polar	33892256
Threonylthreonine,2TBDMS,isomer #9	CC(O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)[C@@H](C)O)[Si](C)(C)C(C)(C)C	2335.4	Semi standard non polar	33892256
Threonylthreonine,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@@H](N)[C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2621.6	Semi standard non polar	33892256
Threonylthreonine,3TBDMS,isomer #10	CC(O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H](N[Si](C)(C)C(C)(C)C)[C@@H](C)O)[Si](C)(C)C(C)(C)C	2634.3	Semi standard non polar	33892256
Threonylthreonine,3TBDMS,isomer #11	CC(O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@H]([C@@H](C)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2767.9	Semi standard non polar	33892256
Threonylthreonine,3TBDMS,isomer #12	CC(O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N[Si](C)(C)C(C)(C)C)[C@@H](C)O)[Si](C)(C)C(C)(C)C	2614.0	Semi standard non polar	33892256
Threonylthreonine,3TBDMS,isomer #13	CC(O)[C@H](NC(=O)[C@H]([C@@H](C)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2750.5	Semi standard non polar	33892256
Threonylthreonine,3TBDMS,isomer #14	CC(O)[C@@H](C(=O)O)N(C(=O)[C@H]([C@@H](C)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2716.2	Semi standard non polar	33892256
Threonylthreonine,3TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@@H](N[Si](C)(C)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)O	2648.8	Semi standard non polar	33892256
Threonylthreonine,3TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)[C@@H](C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2624.2	Semi standard non polar	33892256
Threonylthreonine,3TBDMS,isomer #4	CC(O)[C@H](NC(=O)[C@@H](N[Si](C)(C)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2634.4	Semi standard non polar	33892256
Threonylthreonine,3TBDMS,isomer #5	CC(O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)[C@@H](C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2596.6	Semi standard non polar	33892256
Threonylthreonine,3TBDMS,isomer #6	CC(O)[C@@H](C(=O)O)N(C(=O)[C@@H](N[Si](C)(C)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2645.4	Semi standard non polar	33892256
Threonylthreonine,3TBDMS,isomer #7	CC(O)[C@H](NC(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2763.4	Semi standard non polar	33892256
Threonylthreonine,3TBDMS,isomer #8	CC(O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@@H](N[Si](C)(C)C(C)(C)C)[C@@H](C)O)C(=O)O[Si](C)(C)C(C)(C)C	2620.6	Semi standard non polar	33892256
Threonylthreonine,3TBDMS,isomer #9	CC(O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)[C@@H](C)O)[Si](C)(C)C(C)(C)C	2577.3	Semi standard non polar	33892256
Threonylthreonine,4TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@@H](N[Si](C)(C)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2877.1	Semi standard non polar	33892256
Threonylthreonine,4TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@@H](N[Si](C)(C)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2742.4	Standard non polar	33892256
Threonylthreonine,4TBDMS,isomer #10	CC(O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@H]([C@@H](C)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2982.6	Semi standard non polar	33892256
Threonylthreonine,4TBDMS,isomer #10	CC(O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@H]([C@@H](C)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2849.2	Standard non polar	33892256
Threonylthreonine,4TBDMS,isomer #11	CC(O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H]([C@@H](C)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2925.6	Semi standard non polar	33892256
Threonylthreonine,4TBDMS,isomer #11	CC(O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H]([C@@H](C)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2852.1	Standard non polar	33892256
Threonylthreonine,4TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)[C@@H](C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2840.0	Semi standard non polar	33892256
Threonylthreonine,4TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)[C@@H](C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2821.8	Standard non polar	33892256
Threonylthreonine,4TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H](N[Si](C)(C)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2880.5	Semi standard non polar	33892256
Threonylthreonine,4TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H](N[Si](C)(C)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2779.9	Standard non polar	33892256
Threonylthreonine,4TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3028.6	Semi standard non polar	33892256
Threonylthreonine,4TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2779.5	Standard non polar	33892256
Threonylthreonine,4TBDMS,isomer #5	CC(O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N[Si](C)(C)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2848.6	Semi standard non polar	33892256
Threonylthreonine,4TBDMS,isomer #5	CC(O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N[Si](C)(C)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2790.4	Standard non polar	33892256
Threonylthreonine,4TBDMS,isomer #6	CC(O)[C@H](NC(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3005.7	Semi standard non polar	33892256
Threonylthreonine,4TBDMS,isomer #6	CC(O)[C@H](NC(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2797.2	Standard non polar	33892256
Threonylthreonine,4TBDMS,isomer #7	CC(O)[C@@H](C(=O)O)N(C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2971.7	Semi standard non polar	33892256
Threonylthreonine,4TBDMS,isomer #7	CC(O)[C@@H](C(=O)O)N(C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2841.4	Standard non polar	33892256
Threonylthreonine,4TBDMS,isomer #8	CC(O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N[Si](C)(C)C(C)(C)C)[C@@H](C)O)[Si](C)(C)C(C)(C)C	2846.3	Semi standard non polar	33892256
Threonylthreonine,4TBDMS,isomer #8	CC(O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N[Si](C)(C)C(C)(C)C)[C@@H](C)O)[Si](C)(C)C(C)(C)C	2787.1	Standard non polar	33892256
Threonylthreonine,4TBDMS,isomer #9	CC(O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@H]([C@@H](C)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2998.8	Semi standard non polar	33892256
Threonylthreonine,4TBDMS,isomer #9	CC(O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@H]([C@@H](C)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2805.0	Standard non polar	33892256
Threonylthreonine,5TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N[Si](C)(C)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3083.6	Semi standard non polar	33892256
Threonylthreonine,5TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N[Si](C)(C)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3009.2	Standard non polar	33892256
Threonylthreonine,5TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3247.3	Semi standard non polar	33892256
Threonylthreonine,5TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3012.1	Standard non polar	33892256
Threonylthreonine,5TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3242.3	Semi standard non polar	33892256
Threonylthreonine,5TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3053.9	Standard non polar	33892256
Threonylthreonine,5TBDMS,isomer #4	CC(O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3201.6	Semi standard non polar	33892256
Threonylthreonine,5TBDMS,isomer #4	CC(O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3067.9	Standard non polar	33892256
Threonylthreonine,5TBDMS,isomer #5	CC(O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H]([C@@H](C)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3194.5	Semi standard non polar	33892256
Threonylthreonine,5TBDMS,isomer #5	CC(O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H]([C@@H](C)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3072.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Threonylthreonine 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 - Threonylthreonine 10V, Negative-QTOF	splash10-014i-0290000000-2ad451de5ba3f05406b8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonylthreonine 20V, Negative-QTOF	splash10-0udi-4900000000-a87e00449d981d231582	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonylthreonine 40V, Negative-QTOF	splash10-0006-9100000000-870752f95b781ffb2e0c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonylthreonine 10V, Positive-QTOF	splash10-00di-9160000000-13225eb93872419c9cd0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonylthreonine 20V, Positive-QTOF	splash10-0kmi-9400000000-b7b4bede315a06e588c0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonylthreonine 40V, Positive-QTOF	splash10-0a4i-9200000000-6f4824ffec956f30869c	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 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

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

FDB112077

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Gomez P, Perez-Martinez P, Marin C, Camargo A, Yubero-Serrano EM, Garcia-Rios A, Rodriguez F, Delgado-Lista J, Perez-Jimenez F, Lopez-Miranda J: APOA1 and APOA4 gene polymorphisms influence the effects of dietary fat on LDL particle size and oxidation in healthy young adults. J Nutr. 2010 Apr;140(4):773-8. doi: 10.3945/jn.109.115964. Epub 2010 Feb 17. [PubMed:20164363 ]

Showing metabocard for Threonylthreonine (HMDB0029071)

MOL for HMDB0029071 (Threonylthreonine)

3D MOL for HMDB0029071 (Threonylthreonine)

3D SDF for HMDB0029071 (Threonylthreonine)

3D-SDF for HMDB0029071 (Threonylthreonine)

PDB for HMDB0029071 (Threonylthreonine)

3D PDB for HMDB0029071 (Threonylthreonine)

SMILES for HMDB0029071 (Threonylthreonine)

INCHI for HMDB0029071 (Threonylthreonine)

Structure for HMDB0029071 (Threonylthreonine)

3D Structure for HMDB0029071 (Threonylthreonine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra