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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:57:26 UTC

Update Date

2021-10-01 23:41:51 UTC

HMDB ID

HMDB0259044

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Thr-Leu

Description

2-[(2-amino-1,3-dihydroxybutylidene)amino]-4-methylpentanoic acid 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. Based on a literature review very few articles have been published on 2-[(2-amino-1,3-dihydroxybutylidene)amino]-4-methylpentanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Thr-leu is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Thr-Leu is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0259044
     RDKit          3D
Thr-Leu
 36 35  0  0  0  0  0  0  0  0999 V2000
    3.9106   -0.3803   -0.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1567   -0.1636    0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634   -1.1674    1.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6998   -0.3207    0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8220    0.5209   -0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5515    0.0062   -0.0938 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4875    0.8222    0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1186    2.0169    0.8527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565    0.4565    0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4928    1.5905    1.5639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7528    0.0914   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3307   -1.1378   -1.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0007   -0.2433    0.3400 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0032    0.5889   -1.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1253    0.0958   -2.6340 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0814    1.1681   -2.4627 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8733   -0.9690   -0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3567   -0.9719   -1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3220    0.5748   -1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4875    0.8277    0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7691   -2.1755    1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8005   -0.8647    1.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1534   -1.1676    2.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5092   -1.4361    0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3440   -0.1634    1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8458    1.5644    0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7529   -0.9619   -0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566   -0.4143    1.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8227    2.0203    2.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7703    2.3122    0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9652    0.9173   -0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6425   -0.9167   -1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9315   -1.9362   -0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2367   -1.6040   -1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7746   -0.7397    1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3202    2.1598   -2.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
  5 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 16 36  1  0
M  END


  Mrv0541 02051311362D          

 16 15  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259044

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC(NC(=O)C(N)C(C)O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H20N2O4/c1-5(2)4-7(10(15)16)12-9(14)8(11)6(3)13/h5-8,13H,4,11H2,1-3H3,(H,12,14)(H,15,16)

> <INCHI_KEY>
BQBCIBCLXBKYHW-UHFFFAOYSA-N

> <FORMULA>
C10H20N2O4

> <MOLECULAR_WEIGHT>
232.2768

> <EXACT_MASS>
232.142307138

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
24.079755988980853

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-amino-3-hydroxybutanamido)-4-methylpentanoic acid

> <ALOGPS_LOGP>
-1.92

> <JCHEM_LOGP>
-2.754912195114064

> <ALOGPS_LOGS>
-0.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.658697305897352

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.836087433748846

> <JCHEM_PKA_STRONGEST_BASIC>
7.922189632712487

> <JCHEM_POLAR_SURFACE_AREA>
112.65

> <JCHEM_REFRACTIVITY>
57.430800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.69e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-amino-3-hydroxybutanamido)-4-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259044
     RDKit          3D
Thr-Leu
 36 35  0  0  0  0  0  0  0  0999 V2000
    3.9106   -0.3803   -0.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1567   -0.1636    0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634   -1.1674    1.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6998   -0.3207    0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8220    0.5209   -0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5515    0.0062   -0.0938 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4875    0.8222    0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1186    2.0169    0.8527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565    0.4565    0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4928    1.5905    1.5639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7528    0.0914   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3307   -1.1378   -1.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0007   -0.2433    0.3400 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0032    0.5889   -1.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1253    0.0958   -2.6340 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0814    1.1681   -2.4627 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8733   -0.9690   -0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3567   -0.9719   -1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3220    0.5748   -1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4875    0.8277    0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7691   -2.1755    1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8005   -0.8647    1.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1534   -1.1676    2.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5092   -1.4361    0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3440   -0.1634    1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8458    1.5644    0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7529   -0.9619   -0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566   -0.4143    1.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8227    2.0203    2.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7703    2.3122    0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9652    0.9173   -0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6425   -0.9167   -1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9315   -1.9362   -0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2367   -1.6040   -1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7746   -0.7397    1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3202    2.1598   -2.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
  5 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 16 36  1  0
M  END

HEADER    PROTEIN                                 05-FEB-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-FEB-13         0                                  
HETATM    1  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.930   2.461   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      10.931   4.771   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      12.265   2.461   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      13.598   6.311   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      16.266   4.771   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      14.932   2.461   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.597   2.461   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.931   1.691   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       8.264   1.691   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    5   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0259044
HETATM    1  C1  UNL     1       3.911  -0.380  -0.817  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.157  -0.164   0.465  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.763  -1.167   1.476  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.700  -0.321   0.435  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.822   0.521  -0.387  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.551   0.006  -0.094  1.00  0.00           N  
HETATM    7  C6  UNL     1      -1.487   0.822   0.540  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.119   2.017   0.853  1.00  0.00           O  
HETATM    9  C7  UNL     1      -2.857   0.456   0.889  1.00  0.00           C  
HETATM   10  N2  UNL     1      -3.493   1.591   1.564  1.00  0.00           N  
HETATM   11  C8  UNL     1      -3.753   0.091  -0.242  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.331  -1.138  -1.012  1.00  0.00           C  
HETATM   13  O2  UNL     1      -5.001  -0.243   0.340  1.00  0.00           O  
HETATM   14  C10 UNL     1       1.003   0.589  -1.827  1.00  0.00           C  
HETATM   15  O3  UNL     1       0.125   0.096  -2.634  1.00  0.00           O  
HETATM   16  O4  UNL     1       2.081   1.168  -2.463  1.00  0.00           O  
HETATM   17  H1  UNL     1       4.873  -0.969  -0.600  1.00  0.00           H  
HETATM   18  H2  UNL     1       3.357  -0.972  -1.569  1.00  0.00           H  
HETATM   19  H3  UNL     1       4.322   0.575  -1.209  1.00  0.00           H  
HETATM   20  H4  UNL     1       3.487   0.828   0.885  1.00  0.00           H  
HETATM   21  H5  UNL     1       3.769  -2.175   1.017  1.00  0.00           H  
HETATM   22  H6  UNL     1       4.801  -0.865   1.683  1.00  0.00           H  
HETATM   23  H7  UNL     1       3.153  -1.168   2.405  1.00  0.00           H  
HETATM   24  H8  UNL     1       1.509  -1.436   0.221  1.00  0.00           H  
HETATM   25  H9  UNL     1       1.344  -0.163   1.517  1.00  0.00           H  
HETATM   26  H10 UNL     1       0.846   1.564   0.025  1.00  0.00           H  
HETATM   27  H11 UNL     1      -0.753  -0.962  -0.381  1.00  0.00           H  
HETATM   28  H12 UNL     1      -2.857  -0.414   1.598  1.00  0.00           H  
HETATM   29  H13 UNL     1      -2.823   2.020   2.257  1.00  0.00           H  
HETATM   30  H14 UNL     1      -3.770   2.312   0.852  1.00  0.00           H  
HETATM   31  H15 UNL     1      -3.965   0.917  -0.929  1.00  0.00           H  
HETATM   32  H16 UNL     1      -2.643  -0.917  -1.842  1.00  0.00           H  
HETATM   33  H17 UNL     1      -2.931  -1.936  -0.372  1.00  0.00           H  
HETATM   34  H18 UNL     1      -4.237  -1.604  -1.505  1.00  0.00           H  
HETATM   35  H19 UNL     1      -4.775  -0.740   1.170  1.00  0.00           H  
HETATM   36  H20 UNL     1       2.320   2.160  -2.309  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    4   20
CONECT    3   21   22   23
CONECT    4    5   24   25
CONECT    5    6   14   26
CONECT    6    7   27
CONECT    7    8    8    9
CONECT    9   10   11   28
CONECT   10   29   30
CONECT   11   12   13   31
CONECT   12   32   33   34
CONECT   13   35
CONECT   14   15   15   16
CONECT   16   36
END

HMDB0259044
     RDKit          3D
Thr-Leu
 36 35  0  0  0  0  0  0  0  0999 V2000
    3.9106   -0.3803   -0.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1567   -0.1636    0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634   -1.1674    1.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6998   -0.3207    0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8220    0.5209   -0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5515    0.0062   -0.0938 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4875    0.8222    0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1186    2.0169    0.8527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565    0.4565    0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4928    1.5905    1.5639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7528    0.0914   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3307   -1.1378   -1.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0007   -0.2433    0.3400 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0032    0.5889   -1.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1253    0.0958   -2.6340 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0814    1.1681   -2.4627 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8733   -0.9690   -0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3567   -0.9719   -1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3220    0.5748   -1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4875    0.8277    0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7691   -2.1755    1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8005   -0.8647    1.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1534   -1.1676    2.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5092   -1.4361    0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3440   -0.1634    1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8458    1.5644    0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7529   -0.9619   -0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566   -0.4143    1.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8227    2.0203    2.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7703    2.3122    0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9652    0.9173   -0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6425   -0.9167   -1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9315   -1.9362   -0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2367   -1.6040   -1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7746   -0.7397    1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3202    2.1598   -2.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
  5 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 16 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[(2-Amino-1,3-dihydroxybutylidene)amino]-4-methylpentanoate	Generator
L-Threoninyl-L-leucine	HMDB
T-L Dipeptide	HMDB
THR-Leu	HMDB
Threonine leucine dipeptide	HMDB
Threonine-leucine dipeptide	HMDB
Threoninylleucine	HMDB
TL Dipeptide	HMDB

Chemical Formula

C₁₀H₂₀N₂O₄

Average Molecular Weight

232.2768

Monoisotopic Molecular Weight

232.142307138

IUPAC Name

2-(2-amino-3-hydroxybutanamido)-4-methylpentanoic acid

Traditional Name

2-(2-amino-3-hydroxybutanamido)-4-methylpentanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)CC(NC(=O)C(N)C(C)O)C(O)=O

InChI Identifier

InChI=1S/C10H20N2O4/c1-5(2)4-7(10(15)16)12-9(14)8(11)6(3)13/h5-8,13H,4,11H2,1-3H3,(H,12,14)(H,15,16)

InChI Key

BQBCIBCLXBKYHW-UHFFFAOYSA-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
Leucine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Branched fatty acid
Hydroxy fatty acid
Methyl-branched fatty acid
Fatty amide
N-acyl-amine
Fatty acyl
Fatty acid
Secondary carboxylic acid amide
Secondary alcohol
Amino acid or derivatives
Carboxamide group
Amino acid
Monocarboxylic acid or derivatives
Carboxylic acid
Primary aliphatic amine
Organic oxide
Alcohol
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Amine
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Primary amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.9	ALOGPS
logP	-2.8	ChemAxon
logS	-0.61	ALOGPS
pKa (Strongest Acidic)	3.84	ChemAxon
pKa (Strongest Basic)	7.92	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	112.65 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	57.43 m³·mol⁻¹	ChemAxon
Polarizability	24.08 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]+	154.06	30932474
DeepCCS	[M-H]-	150.9	30932474
DeepCCS	[M-2H]-	186.966	30932474
DeepCCS	[M+Na]+	162.675	30932474
AllCCS	[M+H]+	154.8	32859911
AllCCS	[M+H-H2O]+	151.5	32859911
AllCCS	[M+NH4]+	157.8	32859911
AllCCS	[M+Na]+	158.6	32859911
AllCCS	[M-H]-	153.4	32859911
AllCCS	[M+Na-2H]-	154.5	32859911
AllCCS	[M+HCOO]-	155.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Thr-Leu	CC(C)CC(NC(=O)C(N)C(C)O)C(O)=O	3115.6	Standard polar	33892256
Thr-Leu	CC(C)CC(NC(=O)C(N)C(C)O)C(O)=O	1759.7	Standard non polar	33892256
Thr-Leu	CC(C)CC(NC(=O)C(N)C(C)O)C(O)=O	1884.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Thr-Leu,3TMS,isomer #1	CC(C)CC(NC(=O)C(N[Si](C)(C)C)C(C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1949.4	Semi standard non polar	33892256
Thr-Leu,3TMS,isomer #1	CC(C)CC(NC(=O)C(N[Si](C)(C)C)C(C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2002.8	Standard non polar	33892256
Thr-Leu,3TMS,isomer #1	CC(C)CC(NC(=O)C(N[Si](C)(C)C)C(C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2282.7	Standard polar	33892256
Thr-Leu,3TMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)C(C)O[Si](C)(C)C)[Si](C)(C)C	1927.5	Semi standard non polar	33892256
Thr-Leu,3TMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)C(C)O[Si](C)(C)C)[Si](C)(C)C	2023.6	Standard non polar	33892256
Thr-Leu,3TMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)C(C)O[Si](C)(C)C)[Si](C)(C)C	2635.9	Standard polar	33892256
Thr-Leu,3TMS,isomer #3	CC(C)CC(C(=O)O)N(C(=O)C(N[Si](C)(C)C)C(C)O[Si](C)(C)C)[Si](C)(C)C	2011.3	Semi standard non polar	33892256
Thr-Leu,3TMS,isomer #3	CC(C)CC(C(=O)O)N(C(=O)C(N[Si](C)(C)C)C(C)O[Si](C)(C)C)[Si](C)(C)C	2027.1	Standard non polar	33892256
Thr-Leu,3TMS,isomer #3	CC(C)CC(C(=O)O)N(C(=O)C(N[Si](C)(C)C)C(C)O[Si](C)(C)C)[Si](C)(C)C	2360.8	Standard polar	33892256
Thr-Leu,3TMS,isomer #4	CC(C)CC(NC(=O)C(C(C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2113.5	Semi standard non polar	33892256
Thr-Leu,3TMS,isomer #4	CC(C)CC(NC(=O)C(C(C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2048.4	Standard non polar	33892256
Thr-Leu,3TMS,isomer #4	CC(C)CC(NC(=O)C(C(C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2464.0	Standard polar	33892256
Thr-Leu,3TMS,isomer #5	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(N[Si](C)(C)C)C(C)O)[Si](C)(C)C	1972.0	Semi standard non polar	33892256
Thr-Leu,3TMS,isomer #5	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(N[Si](C)(C)C)C(C)O)[Si](C)(C)C	1997.4	Standard non polar	33892256
Thr-Leu,3TMS,isomer #5	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(N[Si](C)(C)C)C(C)O)[Si](C)(C)C	2366.1	Standard polar	33892256
Thr-Leu,3TMS,isomer #6	CC(C)CC(NC(=O)C(C(C)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2066.4	Semi standard non polar	33892256
Thr-Leu,3TMS,isomer #6	CC(C)CC(NC(=O)C(C(C)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2059.6	Standard non polar	33892256
Thr-Leu,3TMS,isomer #6	CC(C)CC(NC(=O)C(C(C)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2399.8	Standard polar	33892256
Thr-Leu,3TMS,isomer #7	CC(C)CC(C(=O)O)N(C(=O)C(C(C)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2117.8	Semi standard non polar	33892256
Thr-Leu,3TMS,isomer #7	CC(C)CC(C(=O)O)N(C(=O)C(C(C)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2081.2	Standard non polar	33892256
Thr-Leu,3TMS,isomer #7	CC(C)CC(C(=O)O)N(C(=O)C(C(C)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2505.5	Standard polar	33892256
Thr-Leu,4TMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(N[Si](C)(C)C)C(C)O[Si](C)(C)C)[Si](C)(C)C	1993.3	Semi standard non polar	33892256
Thr-Leu,4TMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(N[Si](C)(C)C)C(C)O[Si](C)(C)C)[Si](C)(C)C	2100.1	Standard non polar	33892256
Thr-Leu,4TMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(N[Si](C)(C)C)C(C)O[Si](C)(C)C)[Si](C)(C)C	2145.5	Standard polar	33892256
Thr-Leu,4TMS,isomer #2	CC(C)CC(NC(=O)C(C(C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2088.5	Semi standard non polar	33892256
Thr-Leu,4TMS,isomer #2	CC(C)CC(NC(=O)C(C(C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2138.5	Standard non polar	33892256
Thr-Leu,4TMS,isomer #2	CC(C)CC(NC(=O)C(C(C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2188.6	Standard polar	33892256
Thr-Leu,4TMS,isomer #3	CC(C)CC(C(=O)O)N(C(=O)C(C(C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2156.8	Semi standard non polar	33892256
Thr-Leu,4TMS,isomer #3	CC(C)CC(C(=O)O)N(C(=O)C(C(C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2158.0	Standard non polar	33892256
Thr-Leu,4TMS,isomer #3	CC(C)CC(C(=O)O)N(C(=O)C(C(C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2298.1	Standard polar	33892256
Thr-Leu,4TMS,isomer #4	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(C(C)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2126.4	Semi standard non polar	33892256
Thr-Leu,4TMS,isomer #4	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(C(C)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2154.7	Standard non polar	33892256
Thr-Leu,4TMS,isomer #4	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(C(C)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2265.3	Standard polar	33892256
Thr-Leu,5TMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(C(C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2189.4	Semi standard non polar	33892256
Thr-Leu,5TMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(C(C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2244.8	Standard non polar	33892256
Thr-Leu,5TMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(C(C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2107.5	Standard polar	33892256
Thr-Leu,3TBDMS,isomer #1	CC(C)CC(NC(=O)C(N[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2601.8	Semi standard non polar	33892256
Thr-Leu,3TBDMS,isomer #1	CC(C)CC(NC(=O)C(N[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2554.2	Standard non polar	33892256
Thr-Leu,3TBDMS,isomer #1	CC(C)CC(NC(=O)C(N[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2621.3	Standard polar	33892256
Thr-Leu,3TBDMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)C(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2565.1	Semi standard non polar	33892256
Thr-Leu,3TBDMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)C(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2577.1	Standard non polar	33892256
Thr-Leu,3TBDMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)C(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2864.2	Standard polar	33892256
Thr-Leu,3TBDMS,isomer #3	CC(C)CC(C(=O)O)N(C(=O)C(N[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2635.2	Semi standard non polar	33892256
Thr-Leu,3TBDMS,isomer #3	CC(C)CC(C(=O)O)N(C(=O)C(N[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2555.3	Standard non polar	33892256
Thr-Leu,3TBDMS,isomer #3	CC(C)CC(C(=O)O)N(C(=O)C(N[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2680.6	Standard polar	33892256
Thr-Leu,3TBDMS,isomer #4	CC(C)CC(NC(=O)C(C(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	2789.7	Semi standard non polar	33892256
Thr-Leu,3TBDMS,isomer #4	CC(C)CC(NC(=O)C(C(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	2587.2	Standard non polar	33892256
Thr-Leu,3TBDMS,isomer #4	CC(C)CC(NC(=O)C(C(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	2710.3	Standard polar	33892256
Thr-Leu,3TBDMS,isomer #5	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N[Si](C)(C)C(C)(C)C)C(C)O)[Si](C)(C)C(C)(C)C	2621.7	Semi standard non polar	33892256
Thr-Leu,3TBDMS,isomer #5	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N[Si](C)(C)C(C)(C)C)C(C)O)[Si](C)(C)C(C)(C)C	2556.3	Standard non polar	33892256
Thr-Leu,3TBDMS,isomer #5	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N[Si](C)(C)C(C)(C)C)C(C)O)[Si](C)(C)C(C)(C)C	2672.8	Standard polar	33892256
Thr-Leu,3TBDMS,isomer #6	CC(C)CC(NC(=O)C(C(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	2737.4	Semi standard non polar	33892256
Thr-Leu,3TBDMS,isomer #6	CC(C)CC(NC(=O)C(C(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	2594.4	Standard non polar	33892256
Thr-Leu,3TBDMS,isomer #6	CC(C)CC(NC(=O)C(C(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	2666.8	Standard polar	33892256
Thr-Leu,3TBDMS,isomer #7	CC(C)CC(C(=O)O)N(C(=O)C(C(C)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2764.9	Semi standard non polar	33892256
Thr-Leu,3TBDMS,isomer #7	CC(C)CC(C(=O)O)N(C(=O)C(C(C)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2605.2	Standard non polar	33892256
Thr-Leu,3TBDMS,isomer #7	CC(C)CC(C(=O)O)N(C(=O)C(C(C)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2749.3	Standard polar	33892256
Thr-Leu,4TBDMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2819.7	Semi standard non polar	33892256
Thr-Leu,4TBDMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2814.7	Standard non polar	33892256
Thr-Leu,4TBDMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2623.4	Standard polar	33892256
Thr-Leu,4TBDMS,isomer #2	CC(C)CC(NC(=O)C(C(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	2988.7	Semi standard non polar	33892256
Thr-Leu,4TBDMS,isomer #2	CC(C)CC(NC(=O)C(C(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	2826.5	Standard non polar	33892256
Thr-Leu,4TBDMS,isomer #2	CC(C)CC(NC(=O)C(C(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	2609.2	Standard polar	33892256
Thr-Leu,4TBDMS,isomer #3	CC(C)CC(C(=O)O)N(C(=O)C(C(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	3022.2	Semi standard non polar	33892256
Thr-Leu,4TBDMS,isomer #3	CC(C)CC(C(=O)O)N(C(=O)C(C(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	2838.0	Standard non polar	33892256
Thr-Leu,4TBDMS,isomer #3	CC(C)CC(C(=O)O)N(C(=O)C(C(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	2673.9	Standard polar	33892256
Thr-Leu,4TBDMS,isomer #4	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(C(C)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2976.3	Semi standard non polar	33892256
Thr-Leu,4TBDMS,isomer #4	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(C(C)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2864.6	Standard non polar	33892256
Thr-Leu,4TBDMS,isomer #4	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(C(C)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2653.2	Standard polar	33892256
Thr-Leu,5TBDMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(C(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	3255.5	Semi standard non polar	33892256
Thr-Leu,5TBDMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(C(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	3103.4	Standard non polar	33892256
Thr-Leu,5TBDMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(C(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	2659.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Thr-Leu GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-9300000000-695653a2b704e473942e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thr-Leu GC-MS (2 TMS) - 70eV, Positive	splash10-006t-8913000000-bb353665f91bf77dcbd7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thr-Leu GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thr-Leu GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thr-Leu GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thr-Leu GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thr-Leu GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thr-Leu GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thr-Leu GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thr-Leu GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thr-Leu GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thr-Leu GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thr-Leu GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thr-Leu GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thr-Leu GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thr-Leu GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thr-Leu GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thr-Leu GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thr-Leu GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thr-Leu GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thr-Leu GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thr-Leu GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thr-Leu GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thr-Leu GC-MS (TBDMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Thr-Leu 6V, Positive-QTOF	splash10-000i-9340000000-676774cf3accfbf1c4d0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Thr-Leu 6V, Positive-QTOF	splash10-001i-4940000000-e9bf8ece490a8e6ddfa4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Thr-Leu 6V, Positive-QTOF	splash10-000i-9340000000-9aa5c7744fdb8d9fefc9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Thr-Leu 6V, Positive-QTOF	splash10-001i-2490000000-fde355e48da3d763b1cc	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thr-Leu 10V, Positive-QTOF	splash10-014i-3590000000-37b148ca0d671a4f96cc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thr-Leu 20V, Positive-QTOF	splash10-067r-9830000000-c0d339007898a78ed8e6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thr-Leu 40V, Positive-QTOF	splash10-0a4i-9100000000-59f875d7e86bb549b24b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thr-Leu 10V, Negative-QTOF	splash10-001i-2690000000-262008cf37569724f00c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thr-Leu 20V, Negative-QTOF	splash10-0610-5910000000-d2c3f37b018023ba5daf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thr-Leu 40V, Negative-QTOF	splash10-00di-9200000000-d721ca6aeb4cb0807a70	2017-09-01	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3620711

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Enzymes

Enzyme Details

1. Pneumolysin

General function:: Not Available
Specific function:: A cholesterol-dependent toxin that causes cytolysis by forming pores in cholesterol containing host membranes (Probable). After binding to target membranes, the protein undergoes a major conformation change, leading to its insertion in the host membrane and formation of an oligomeric pore complex. Cholesterol is required for binding to host membranes, membrane insertion and pore formation; cholesterol binding is mediated by a Thr-Leu pair in the C-terminus. Can be reversibly inactivated by oxidation.
Gene Name:: PLY
Uniprot ID:: P0C2J9
Molecular weight:: 52898.05

Showing metabocard for Thr-Leu (HMDB0259044)

MOL for HMDB0259044 (Thr-Leu)

3D MOL for HMDB0259044 (Thr-Leu)

3D SDF for HMDB0259044 (Thr-Leu)

3D-SDF for HMDB0259044 (Thr-Leu)

PDB for HMDB0259044 (Thr-Leu)

3D PDB for HMDB0259044 (Thr-Leu)

SMILES for HMDB0259044 (Thr-Leu)

INCHI for HMDB0259044 (Thr-Leu)

Structure for HMDB0259044 (Thr-Leu)

3D Structure for HMDB0259044 (Thr-Leu)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes