Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Show more...Show more...Show more...Show more...Show more...

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2023-02-21 17:15:09 UTC

HMDB ID

HMDB0000759

Secondary Accession Numbers

HMDB00759

Metabolite Identification

Common Name

Glycylleucine

Description

Glycylleucine, also known as GL or leucylglycine, belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Glycylleucine has been detected, but not quantified in, several different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), domestic pigs (Sus scrofa domestica), and milk (cow). This could make glycylleucine a potential biomarker for the consumption of these foods. Glycylleucine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Glycylleucine.

Structure

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

HMDB0000759
     RDKit          3D
Glycylleucine
 29 28  0  0  0  0  0  0  0  0999 V2000
   -3.0409   -1.7361    0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2808   -0.5752   -0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0417    0.6714    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8561   -0.6019    0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0741    0.4095   -0.2391 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4293    0.1902    0.3446 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5497   -0.0175   -0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3651   -0.0109   -1.7523 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9090   -0.2392    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8409   -0.4192   -1.0741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2783    1.7725    0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0745    2.1622    1.3467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9766    2.6966   -0.5647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9941   -2.6451   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6029   -1.8921    1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1082   -1.4666    0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3850   -0.6836   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2673    1.3384   -0.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4878    1.1927    1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0128    0.3711    0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8967   -0.5441    1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4464   -1.6266    0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1737    0.3721   -1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4946    0.1994    1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2329    0.6458    0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9080   -1.0930    0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4624   -1.1857   -1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7897   -0.6478   -0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283    3.3627   -0.1676 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
  5 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  6
  6 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 13 29  1  0
M  END

HMDB0000759
     RDKit          3D
Glycylleucine
 29 28  0  0  0  0  0  0  0  0999 V2000
   -3.0409   -1.7361    0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2808   -0.5752   -0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0417    0.6714    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8561   -0.6019    0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0741    0.4095   -0.2391 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4293    0.1902    0.3446 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5497   -0.0175   -0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3651   -0.0109   -1.7523 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9090   -0.2392    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8409   -0.4192   -1.0741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2783    1.7725    0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0745    2.1622    1.3467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9766    2.6966   -0.5647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9941   -2.6451   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6029   -1.8921    1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1082   -1.4666    0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3850   -0.6836   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2673    1.3384   -0.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4878    1.1927    1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0128    0.3711    0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8967   -0.5441    1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4464   -1.6266    0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1737    0.3721   -1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4946    0.1994    1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2329    0.6458    0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9080   -1.0930    0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4624   -1.1857   -1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7897   -0.6478   -0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283    3.3627   -0.1676 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
  5 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  6
  6 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 13 29  1  0
M  END

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0    4663.9014663.134   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    4663.9014664.673   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    4665.2344665.440   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    4666.5674664.673   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0    4667.9004665.440   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0    4665.2344666.980   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    4662.5694662.362   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    4661.2364663.134   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    4659.9034662.362   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    4661.2364664.673   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    4665.2344662.362   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0    4666.5674663.134   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0    4665.2344660.823   0.000  0.00  0.00           O+0
CONECT    1    2    7   11                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3                                                            
CONECT    7    1    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    1   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0000759
HETATM    1  C1  UNL     1      -3.041  -1.736   0.538  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.281  -0.575  -0.139  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.042   0.671   0.277  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.856  -0.602   0.318  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.074   0.409  -0.239  1.00  0.00           C  
HETATM    6  N1  UNL     1       1.429   0.190   0.345  1.00  0.00           N  
HETATM    7  C6  UNL     1       2.550  -0.017  -0.496  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.365  -0.011  -1.752  1.00  0.00           O  
HETATM    9  C7  UNL     1       3.909  -0.239   0.002  1.00  0.00           C  
HETATM   10  N2  UNL     1       4.841  -0.419  -1.074  1.00  0.00           N  
HETATM   11  C8  UNL     1      -0.278   1.772   0.195  1.00  0.00           C  
HETATM   12  O2  UNL     1       0.074   2.162   1.347  1.00  0.00           O  
HETATM   13  O3  UNL     1      -0.977   2.697  -0.565  1.00  0.00           O  
HETATM   14  H1  UNL     1      -2.994  -2.645  -0.095  1.00  0.00           H  
HETATM   15  H2  UNL     1      -2.603  -1.892   1.534  1.00  0.00           H  
HETATM   16  H3  UNL     1      -4.108  -1.467   0.681  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.385  -0.684  -1.226  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.267   1.338  -0.586  1.00  0.00           H  
HETATM   19  H6  UNL     1      -2.488   1.193   1.076  1.00  0.00           H  
HETATM   20  H7  UNL     1      -4.013   0.371   0.768  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.897  -0.544   1.442  1.00  0.00           H  
HETATM   22  H9  UNL     1      -0.446  -1.627   0.080  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.174   0.372  -1.340  1.00  0.00           H  
HETATM   24  H11 UNL     1       1.495   0.199   1.362  1.00  0.00           H  
HETATM   25  H12 UNL     1       4.233   0.646   0.590  1.00  0.00           H  
HETATM   26  H13 UNL     1       3.908  -1.093   0.710  1.00  0.00           H  
HETATM   27  H14 UNL     1       4.462  -1.186  -1.684  1.00  0.00           H  
HETATM   28  H15 UNL     1       5.790  -0.648  -0.753  1.00  0.00           H  
HETATM   29  H16 UNL     1      -1.628   3.363  -0.168  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    4   17
CONECT    3   18   19   20
CONECT    4    5   21   22
CONECT    5    6   11   23
CONECT    6    7   24
CONECT    7    8    8    9
CONECT    9   10   25   26
CONECT   10   27   28
CONECT   11   12   12   13
CONECT   13   29
END

HMDB0000759
     RDKit          3D
Glycylleucine
 29 28  0  0  0  0  0  0  0  0999 V2000
   -3.0409   -1.7361    0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2808   -0.5752   -0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0417    0.6714    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8561   -0.6019    0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0741    0.4095   -0.2391 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4293    0.1902    0.3446 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5497   -0.0175   -0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3651   -0.0109   -1.7523 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9090   -0.2392    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8409   -0.4192   -1.0741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2783    1.7725    0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0745    2.1622    1.3467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9766    2.6966   -0.5647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9941   -2.6451   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6029   -1.8921    1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1082   -1.4666    0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3850   -0.6836   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2673    1.3384   -0.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4878    1.1927    1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0128    0.3711    0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8967   -0.5441    1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4464   -1.6266    0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1737    0.3721   -1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4946    0.1994    1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2329    0.6458    0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9080   -1.0930    0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4624   -1.1857   -1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7897   -0.6478   -0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283    3.3627   -0.1676 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
  5 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  6
  6 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 13 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
G-L	ChEBI
GL	ChEBI
Gly-L-leu	ChEBI
Glycyl-L-leucine	ChEBI
Glycyl-leucine	HMDB
N-Glycyl-L-leucine	HMDB
Leucylglycine	HMDB
Leu-gly	HMDB
Glycylleucine, (D)-isomer	HMDB
Gly-leu	HMDB
g-L Dipeptide	HMDB
GL Dipeptide	HMDB
Glycine leucine dipeptide	HMDB
Glycine-leucine dipeptide	HMDB
N-Glycylleucine	HMDB
NSC 83257	HMDB
Glycylleucine	ChEBI

Chemical Formula

C₈H₁₆N₂O₃

Average Molecular Weight

188.2242

Monoisotopic Molecular Weight

188.116092388

IUPAC Name

(2S)-2-(2-aminoacetamido)-4-methylpentanoic acid

Traditional Name

glycyl-L-leucine

CAS Registry Number

869-19-2

SMILES

CC(C)C[C@H](NC(=O)CN)C(O)=O

InChI Identifier

InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1

InChI Key

DKEXFJVMVGETOO-LURJTMIESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
Leucine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Branched fatty acid
Methyl-branched fatty acid
Fatty acyl
Fatty acid
Amino acid or derivatives
Amino acid
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxide
Organic oxygen compound
Primary aliphatic amine
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Primary amine
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dipeptide (CHEBI:73514 )

Ontology

Physiological effect

Health effect

Intervention

Periodontal Probing Depth (HMDB: HMDB0000759)

Urine (PMID: 19309105)
Feces (PMID: 25486321)

Non-excretory biofluid

Biofluid or Excreta

Saliva (PMID: 22308371)

Cellular substructure

Extracellular (HMDB: HMDB0000759)

Organelle

Mitochondrion (HMDB: HMDB0000759)

Source

Endogenous

Endogenous (HMDB: HMDB0000759)

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)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

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)

Equine

Horse (FooDB: FOOD00378)

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	233 - 235 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	Not Available	142.074	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000032
[M+H]+	Not Available	149.628	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000032

Predicted Molecular Properties

Property	Value	Source
Water Solubility	15.2 g/L	ALOGPS
logP	-2.1	ALOGPS
logP	-2.7	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	3.89	ChemAxon
pKa (Strongest Basic)	8.14	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	92.42 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	46.97 m³·mol⁻¹	ChemAxon
Polarizability	19.4 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
DarkChem	[M+H]+	145.608	31661259
DarkChem	[M-H]-	141.697	31661259
AllCCS	[M+H]+	144.029	32859911
AllCCS	[M-H]-	141.9	32859911
DeepCCS	[M+H]+	142.887	30932474
DeepCCS	[M-H]-	139.059	30932474
DeepCCS	[M-2H]-	176.313	30932474
DeepCCS	[M+Na]+	151.852	30932474
AllCCS	[M+H]+	144.0	32859911
AllCCS	[M+H-H2O]+	140.4	32859911
AllCCS	[M+NH4]+	147.4	32859911
AllCCS	[M+Na]+	148.4	32859911
AllCCS	[M-H]-	141.9	32859911
AllCCS	[M+Na-2H]-	143.4	32859911
AllCCS	[M+HCOO]-	145.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glycylleucine	CC(C)C[C@H](NC(=O)CN)C(O)=O	2521.1	Standard polar	33892256
Glycylleucine	CC(C)C[C@H](NC(=O)CN)C(O)=O	1588.1	Standard non polar	33892256
Glycylleucine	CC(C)C[C@H](NC(=O)CN)C(O)=O	1687.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glycylleucine,1TMS,isomer #1	CC(C)C[C@H](NC(=O)CN)C(=O)O[Si](C)(C)C	1657.7	Semi standard non polar	33892256
Glycylleucine,1TMS,isomer #2	CC(C)C[C@H](NC(=O)CN[Si](C)(C)C)C(=O)O	1724.9	Semi standard non polar	33892256
Glycylleucine,1TMS,isomer #3	CC(C)C[C@@H](C(=O)O)N(C(=O)CN)[Si](C)(C)C	1663.0	Semi standard non polar	33892256
Glycylleucine,2TMS,isomer #1	CC(C)C[C@H](NC(=O)CN[Si](C)(C)C)C(=O)O[Si](C)(C)C	1769.7	Semi standard non polar	33892256
Glycylleucine,2TMS,isomer #1	CC(C)C[C@H](NC(=O)CN[Si](C)(C)C)C(=O)O[Si](C)(C)C	1720.6	Standard non polar	33892256
Glycylleucine,2TMS,isomer #1	CC(C)C[C@H](NC(=O)CN[Si](C)(C)C)C(=O)O[Si](C)(C)C	2264.2	Standard polar	33892256
Glycylleucine,2TMS,isomer #2	CC(C)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CN)[Si](C)(C)C	1662.6	Semi standard non polar	33892256
Glycylleucine,2TMS,isomer #2	CC(C)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CN)[Si](C)(C)C	1698.8	Standard non polar	33892256
Glycylleucine,2TMS,isomer #2	CC(C)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CN)[Si](C)(C)C	2453.7	Standard polar	33892256
Glycylleucine,2TMS,isomer #3	CC(C)C[C@@H](C(=O)O)N(C(=O)CN[Si](C)(C)C)[Si](C)(C)C	1758.9	Semi standard non polar	33892256
Glycylleucine,2TMS,isomer #3	CC(C)C[C@@H](C(=O)O)N(C(=O)CN[Si](C)(C)C)[Si](C)(C)C	1776.0	Standard non polar	33892256
Glycylleucine,2TMS,isomer #3	CC(C)C[C@@H](C(=O)O)N(C(=O)CN[Si](C)(C)C)[Si](C)(C)C	2242.8	Standard polar	33892256
Glycylleucine,2TMS,isomer #4	CC(C)C[C@H](NC(=O)CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	1899.6	Semi standard non polar	33892256
Glycylleucine,2TMS,isomer #4	CC(C)C[C@H](NC(=O)CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	1819.0	Standard non polar	33892256
Glycylleucine,2TMS,isomer #4	CC(C)C[C@H](NC(=O)CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2428.7	Standard polar	33892256
Glycylleucine,3TMS,isomer #1	CC(C)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CN[Si](C)(C)C)[Si](C)(C)C	1768.1	Semi standard non polar	33892256
Glycylleucine,3TMS,isomer #1	CC(C)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CN[Si](C)(C)C)[Si](C)(C)C	1835.3	Standard non polar	33892256
Glycylleucine,3TMS,isomer #1	CC(C)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CN[Si](C)(C)C)[Si](C)(C)C	1978.6	Standard polar	33892256
Glycylleucine,3TMS,isomer #2	CC(C)C[C@H](NC(=O)CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	1913.9	Semi standard non polar	33892256
Glycylleucine,3TMS,isomer #2	CC(C)C[C@H](NC(=O)CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	1887.3	Standard non polar	33892256
Glycylleucine,3TMS,isomer #2	CC(C)C[C@H](NC(=O)CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2097.0	Standard polar	33892256
Glycylleucine,3TMS,isomer #3	CC(C)C[C@@H](C(=O)O)N(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1900.9	Semi standard non polar	33892256
Glycylleucine,3TMS,isomer #3	CC(C)C[C@@H](C(=O)O)N(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1924.1	Standard non polar	33892256
Glycylleucine,3TMS,isomer #3	CC(C)C[C@@H](C(=O)O)N(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2145.7	Standard polar	33892256
Glycylleucine,4TMS,isomer #1	CC(C)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1949.7	Semi standard non polar	33892256
Glycylleucine,4TMS,isomer #1	CC(C)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1978.5	Standard non polar	33892256
Glycylleucine,4TMS,isomer #1	CC(C)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1907.2	Standard polar	33892256
Glycylleucine,1TBDMS,isomer #1	CC(C)C[C@H](NC(=O)CN)C(=O)O[Si](C)(C)C(C)(C)C	1910.0	Semi standard non polar	33892256
Glycylleucine,1TBDMS,isomer #2	CC(C)C[C@H](NC(=O)CN[Si](C)(C)C(C)(C)C)C(=O)O	1956.1	Semi standard non polar	33892256
Glycylleucine,1TBDMS,isomer #3	CC(C)C[C@@H](C(=O)O)N(C(=O)CN)[Si](C)(C)C(C)(C)C	1898.5	Semi standard non polar	33892256
Glycylleucine,2TBDMS,isomer #1	CC(C)C[C@H](NC(=O)CN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2189.7	Semi standard non polar	33892256
Glycylleucine,2TBDMS,isomer #1	CC(C)C[C@H](NC(=O)CN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2130.7	Standard non polar	33892256
Glycylleucine,2TBDMS,isomer #1	CC(C)C[C@H](NC(=O)CN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2389.4	Standard polar	33892256
Glycylleucine,2TBDMS,isomer #2	CC(C)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CN)[Si](C)(C)C(C)(C)C	2122.8	Semi standard non polar	33892256
Glycylleucine,2TBDMS,isomer #2	CC(C)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CN)[Si](C)(C)C(C)(C)C	2082.7	Standard non polar	33892256
Glycylleucine,2TBDMS,isomer #2	CC(C)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CN)[Si](C)(C)C(C)(C)C	2524.5	Standard polar	33892256
Glycylleucine,2TBDMS,isomer #3	CC(C)C[C@@H](C(=O)O)N(C(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2216.7	Semi standard non polar	33892256
Glycylleucine,2TBDMS,isomer #3	CC(C)C[C@@H](C(=O)O)N(C(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2153.6	Standard non polar	33892256
Glycylleucine,2TBDMS,isomer #3	CC(C)C[C@@H](C(=O)O)N(C(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2392.6	Standard polar	33892256
Glycylleucine,2TBDMS,isomer #4	CC(C)C[C@H](NC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2323.5	Semi standard non polar	33892256
Glycylleucine,2TBDMS,isomer #4	CC(C)C[C@H](NC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2176.8	Standard non polar	33892256
Glycylleucine,2TBDMS,isomer #4	CC(C)C[C@H](NC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2505.1	Standard polar	33892256
Glycylleucine,3TBDMS,isomer #1	CC(C)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2436.9	Semi standard non polar	33892256
Glycylleucine,3TBDMS,isomer #1	CC(C)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2395.1	Standard non polar	33892256
Glycylleucine,3TBDMS,isomer #1	CC(C)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2355.5	Standard polar	33892256
Glycylleucine,3TBDMS,isomer #2	CC(C)C[C@H](NC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2559.4	Semi standard non polar	33892256
Glycylleucine,3TBDMS,isomer #2	CC(C)C[C@H](NC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2434.0	Standard non polar	33892256
Glycylleucine,3TBDMS,isomer #2	CC(C)C[C@H](NC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2394.7	Standard polar	33892256
Glycylleucine,3TBDMS,isomer #3	CC(C)C[C@@H](C(=O)O)N(C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2559.2	Semi standard non polar	33892256
Glycylleucine,3TBDMS,isomer #3	CC(C)C[C@@H](C(=O)O)N(C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2455.2	Standard non polar	33892256
Glycylleucine,3TBDMS,isomer #3	CC(C)C[C@@H](C(=O)O)N(C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2436.6	Standard polar	33892256
Glycylleucine,4TBDMS,isomer #1	CC(C)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2786.3	Semi standard non polar	33892256
Glycylleucine,4TBDMS,isomer #1	CC(C)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2687.4	Standard non polar	33892256
Glycylleucine,4TBDMS,isomer #1	CC(C)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2388.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Glycylleucine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0536-9100000000-2d9e815e0054e9da48f6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycylleucine GC-MS (1 TMS) - 70eV, Positive	splash10-0fef-9820000000-d05caf4a1ea9eb5ddf88	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycylleucine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycylleucine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycylleucine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycylleucine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycylleucine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycylleucine GC-MS (TBDMS_1_3) - 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 - Glycylleucine Quattro_QQQ 10V, Positive-QTOF (Annotated)	splash10-0016-1900000000-a852c69819cf24f4e741	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glycylleucine Quattro_QQQ 25V, Positive-QTOF (Annotated)	splash10-000i-9000000000-b162700f9bcc75357713	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glycylleucine Quattro_QQQ 40V, Positive-QTOF (Annotated)	splash10-000f-9000000000-5cd918e7e11bfce7be57	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glycylleucine LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative-QTOF	splash10-000i-0900000000-541d9e8d735cd6e426eb	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glycylleucine LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative-QTOF	splash10-001u-0900000000-5bca6608db38d3ad7553	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glycylleucine LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative-QTOF	splash10-001i-3900000000-8b68a3411c22d0adc0b4	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glycylleucine LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative-QTOF	splash10-00e9-9500000000-6e99a1c2936e770f9424	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glycylleucine LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative-QTOF	splash10-00di-9000000000-9271b05afa978548360d	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glycylleucine LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive-QTOF	splash10-000i-0900000000-727fca50027e24ece915	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glycylleucine LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive-QTOF	splash10-0019-9800000000-955d0cb4dc730f98f2b6	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glycylleucine LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive-QTOF	splash10-000i-9000000000-dc63ae2d4fc2193e80f2	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glycylleucine LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive-QTOF	splash10-000i-9000000000-eab8ffe1748c1c1c95a2	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glycylleucine LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive-QTOF	splash10-000f-9100000000-c6da64dfa236dbcb2575	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glycylleucine LC-ESI-QQ , negative-QTOF	splash10-000i-0900000000-541d9e8d735cd6e426eb	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glycylleucine LC-ESI-QQ , negative-QTOF	splash10-001u-0900000000-5bca6608db38d3ad7553	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glycylleucine LC-ESI-QQ , negative-QTOF	splash10-001i-3900000000-8b68a3411c22d0adc0b4	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glycylleucine LC-ESI-QQ , negative-QTOF	splash10-00e9-9500000000-d2ee0ebfb6482a620efc	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glycylleucine LC-ESI-QQ , negative-QTOF	splash10-00di-9000000000-9271b05afa978548360d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glycylleucine LC-ESI-QQ , positive-QTOF	splash10-000i-0900000000-727fca50027e24ece915	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycylleucine 10V, Positive-QTOF	splash10-0080-4900000000-6629cecf75f784eab2f3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycylleucine 20V, Positive-QTOF	splash10-0540-9200000000-dc1b53115a8072ea3b92	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycylleucine 40V, Positive-QTOF	splash10-0a59-9000000000-07147f8e5f9cc61d073e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycylleucine 10V, Negative-QTOF	splash10-000i-0900000000-c96c0078487b0e492996	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycylleucine 20V, Negative-QTOF	splash10-007c-3900000000-818ae37e2406000cf7c7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycylleucine 40V, Negative-QTOF	splash10-0006-9200000000-b8f8394c4b0eda9203c1	2017-09-01	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Experimental 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)	2012-12-04	Wishart Lab	View Spectrum
Experimental 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, experimental)	2021-10-10	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	2012-12-05	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Mitochondria

Biospecimen Locations

Blood
Feces
Saliva
Urine

Tissue Locations

Intestine
Placenta

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Not Specified	Both	Normal	25486321	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	29808030	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	27543620	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	details
Saliva	Detected and Quantified	0.00296 +/- 0.0145 uM	Adult (>18 years old)	Female	Normal	Sugimoto et al. (...	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected and Quantified	0.918 +/- 1.35 uM	Adult (>18 years old)	Male	Normal	Sugimoto et al. (...	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Urine	Detected and Quantified	0.07 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	19309105	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	21389975	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	27015276	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal Cancer	27275383	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Periodontal Probing Depth	31026179	details

Associated Disorders and Diseases

Disease References

Colorectal cancer
Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ] Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ] Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
Periodontal Probing Depth
Liebsch C, Pitchika V, Pink C, Samietz S, Kastenmuller G, Artati A, Suhre K, Adamski J, Nauck M, Volzke H, Friedrich N, Kocher T, Holtfreter B, Pietzner M: The Saliva Metabolome in Association to Oral Health Status. J Dent Res. 2019 Jun;98(6):642-651. doi: 10.1177/0022034519842853. Epub 2019 Apr 26. [PubMed:31026179 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022228

KNApSAcK ID

Not Available

Chemspider ID

83812

KEGG Compound ID

C02155

BioCyc ID

CPD-12312

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5727

PubChem Compound

92843

PDB ID

Not Available

ChEBI ID

73514

Food Biomarker Ontology

Not Available

VMH ID

GLYLEU

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Bolster J M; Vaalburg W; Elsinga P H; Woldring M G; Wynberg H Synthesis of carbon-11 labelled glycine and the dipeptides L-phenylalanylglycine and L-leucylglycine. International journal of radiation applications and instrumentation. Part A, Applied radiation and isotopes (1986), 37(9), 985-7.

Material Safety Data Sheet (MSDS)

Not Available

General References

Thompson JA, Markey SP, Fennessey PV: Gas-chromatographic/mass-spectrometric identification and quantitation of tetronic and deoxytetronic acids in urine from normal adults and neonates. Clin Chem. 1975 Dec;21(13):1892-8. [PubMed:1192581 ]
Smirnov KV, Syrykh GD, Legen'kov VI, Goland-Ruvinova LG, Medkova IL: [Digestive system status after prolonged space flights]. Kosm Biol Aviakosm Med. 1982 Mar-Apr;16(2):19-22. [PubMed:7070032 ]
Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]

Showing metabocard for Glycylleucine (HMDB0000759)

MOL for HMDB0000759 (Glycylleucine)

3D MOL for HMDB0000759 (Glycylleucine)

3D SDF for HMDB0000759 (Glycylleucine)

3D-SDF for HMDB0000759 (Glycylleucine)

PDB for HMDB0000759 (Glycylleucine)

3D PDB for HMDB0000759 (Glycylleucine)

SMILES for HMDB0000759 (Glycylleucine)

INCHI for HMDB0000759 (Glycylleucine)

Structure for HMDB0000759 (Glycylleucine)

3D Structure for HMDB0000759 (Glycylleucine)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra