MiMeDB: Showing metabocard for Isoleucyl-Glycine (MMDBc0000470)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-12-10 18:38:29 UTC

Update Date

2024-04-30 19:32:31 UTC

Metabolite ID

MMDBc0000470

Metabolite Identification

Common Name

Isoleucyl-Glycine

Description

Isoleucyl-Glycine is a dipeptide composed of isoleucine and glycine. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an 'Expected' metabolite.

Structure

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

HMDB0028907
     RDKit          3D
Isoleucyl-Glycine
 29 28  0  0  0  0  0  0  0  0999 V2000
   -2.1437    1.3531    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5475    0.4493   -0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5610   -0.6096   -0.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1475   -1.4941   -1.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2289   -0.2086   -1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5268   -1.4788   -1.5479 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6330    0.6346   -0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954    1.8731   -0.5240 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6649    0.0657    0.2175 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544    0.8754    1.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5334    0.0057    1.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5064   -1.2501    1.5612 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4611    0.6244    2.5522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9819    1.4281    1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057    0.8694    1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9604    2.3994    0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8667    1.0288   -1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4983   -0.0726   -0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4410   -1.3140    0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1998   -1.7043   -1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9576   -0.9003   -2.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5253   -2.4020   -2.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4046    0.2703   -2.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3834   -1.8655   -2.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2596   -2.0706   -0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7983   -0.9634    0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9004    1.4234    1.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0345    1.6205    0.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0184    1.4130    2.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 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
  2 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 13 29  1  0
M  END

HMDB0028907
     RDKit          3D
Isoleucyl-Glycine
 29 28  0  0  0  0  0  0  0  0999 V2000
   -2.1437    1.3531    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5475    0.4493   -0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5610   -0.6096   -0.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1475   -1.4941   -1.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2289   -0.2086   -1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5268   -1.4788   -1.5479 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6330    0.6346   -0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954    1.8731   -0.5240 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6649    0.0657    0.2175 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544    0.8754    1.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5334    0.0057    1.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5064   -1.2501    1.5612 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4611    0.6244    2.5522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9819    1.4281    1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057    0.8694    1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9604    2.3994    0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8667    1.0288   -1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4983   -0.0726   -0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4410   -1.3140    0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1998   -1.7043   -1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9576   -0.9003   -2.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5253   -2.4020   -2.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4046    0.2703   -2.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3834   -1.8655   -2.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2596   -2.0706   -0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7983   -0.9634    0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9004    1.4234    1.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0345    1.6205    0.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0184    1.4130    2.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 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
  2 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 13 29  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  N   UNK     0      12.265   4.001   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      10.931   6.311   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       9.597   2.461   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.264   6.311   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+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  O   UNK     0      14.932   2.461   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8                                                            
CONECT   10    1   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0028907
HETATM    1  C1  UNL     1      -2.144   1.353   0.622  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.547   0.449  -0.511  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.561  -0.610  -0.814  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.147  -1.494  -1.971  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.229  -0.209  -1.351  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.527  -1.479  -1.548  1.00  0.00           N  
HETATM    7  C6  UNL     1       0.633   0.635  -0.555  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.495   1.873  -0.524  1.00  0.00           O  
HETATM    9  N2  UNL     1       1.665   0.066   0.218  1.00  0.00           N  
HETATM   10  C7  UNL     1       2.554   0.875   1.033  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.533   0.006   1.728  1.00  0.00           C  
HETATM   12  O2  UNL     1       3.506  -1.250   1.561  1.00  0.00           O  
HETATM   13  O3  UNL     1       4.461   0.624   2.552  1.00  0.00           O  
HETATM   14  H1  UNL     1      -2.982   1.428   1.384  1.00  0.00           H  
HETATM   15  H2  UNL     1      -1.306   0.869   1.163  1.00  0.00           H  
HETATM   16  H3  UNL     1      -1.960   2.399   0.337  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.867   1.029  -1.412  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.498  -0.073  -0.175  1.00  0.00           H  
HETATM   19  H6  UNL     1      -1.441  -1.314   0.029  1.00  0.00           H  
HETATM   20  H7  UNL     1      -3.200  -1.704  -1.775  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.958  -0.900  -2.882  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.525  -2.402  -2.024  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.405   0.270  -2.334  1.00  0.00           H  
HETATM   24  H11 UNL     1       0.383  -1.866  -2.483  1.00  0.00           H  
HETATM   25  H12 UNL     1       0.260  -2.071  -0.743  1.00  0.00           H  
HETATM   26  H13 UNL     1       1.798  -0.963   0.207  1.00  0.00           H  
HETATM   27  H14 UNL     1       1.900   1.423   1.752  1.00  0.00           H  
HETATM   28  H15 UNL     1       3.034   1.620   0.369  1.00  0.00           H  
HETATM   29  H16 UNL     1       5.018   1.413   2.308  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4    5   19
CONECT    4   20   21   22
CONECT    5    6    7   23
CONECT    6   24   25
CONECT    7    8    8    9
CONECT    9   10   26
CONECT   10   11   27   28
CONECT   11   12   12   13
CONECT   13   29
END

HMDB0028907
     RDKit          3D
Isoleucyl-Glycine
 29 28  0  0  0  0  0  0  0  0999 V2000
   -2.1437    1.3531    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5475    0.4493   -0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5610   -0.6096   -0.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1475   -1.4941   -1.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2289   -0.2086   -1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5268   -1.4788   -1.5479 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6330    0.6346   -0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954    1.8731   -0.5240 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6649    0.0657    0.2175 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544    0.8754    1.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5334    0.0057    1.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5064   -1.2501    1.5612 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4611    0.6244    2.5522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9819    1.4281    1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057    0.8694    1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9604    2.3994    0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8667    1.0288   -1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4983   -0.0726   -0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4410   -1.3140    0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1998   -1.7043   -1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9576   -0.9003   -2.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5253   -2.4020   -2.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4046    0.2703   -2.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3834   -1.8655   -2.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2596   -2.0706   -0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7983   -0.9634    0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9004    1.4234    1.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0345    1.6205    0.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0184    1.4130    2.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 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
  2 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 13 29  1  0
M  END

Synonyms

Value	Source
I-g dipeptide	HMDB
IG dipeptide	HMDB
Ile-gly	HMDB
Isoleucine glycine dipeptide	HMDB
Isoleucine-glycine dipeptide	HMDB
Isoleucylglycine	HMDB
L-Isoleucyl-L-glycine	HMDB
2-[(2-Amino-1-hydroxy-3-methylpentylidene)amino]acetate	HMDB

Molecular Formula

C₈H₁₆N₂O₃

Average Mass

188.2242

Monoisotopic Mass

188.116092388

IUPAC Name

2-(2-amino-3-methylpentanamido)acetic acid

Traditional Name

(2-amino-3-methylpentanamido)acetic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C(N)C(=O)NCC(O)=O

InChI Identifier

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

InChI Key

UCGDDTHMMVWVMV-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
Isoleucine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Fatty amide
N-acyl-amine
Fatty acyl
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Carboxylic acid
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Primary aliphatic amine
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Primary amine
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	14.8 g/L	ALOGPS
logP	-1.7	ALOGPS
logP	-2.6	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	3.94	ChemAxon
pKa (Strongest Basic)	8.51	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	46.9 m³·mol⁻¹	ChemAxon
Polarizability	19.69 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gz3-9300000000-dfd357448d5de17a302f	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0kmi-9630000000-119020bbeb59fe35f65b	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-6900000000-69fe7a723ada082ab8d2	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0699-9100000000-c4fef54de681a3819da3	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aor-9000000000-abebd72797b082dcb70f	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-8ed00e2c87df784a783e	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00dr-6900000000-5d8cca50a241c6027623	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ab9-9000000000-5d3e10d94acc7d054ff0	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-9500000000-b859ca4fba7f1d09a508	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05n0-9000000000-0f6caf4664d24b1eff9b	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-fa878588fdb8c38a580a	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-1900000000-a44527e35f1e652ba275	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9400000000-ea3126da87376a48a933	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9000000000-590d49949cd5ffc7e185	2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-29	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Actinobacteria	1	Human ; Human mucosa; Human saliva	Indirect association between microbiota composition and metabolites measured in host biospecimen
Bacteria	Firmicutes	1	Human stool; Human ; Human feces	Indirect association between microbiota composition and metabolites measured in host biospecimen

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified	Adult (>18 years old)	Both	Normal	HMDB	27543620
Human Feces	Detected but not Quantified	Adult (>18 years old)	Both	Normal	HMDB	25037050
Human Feces	Detected but not Quantified	Adult (>18 years old)	Both	Normal	HMDB	29808030

External Links

HMDB ID

HMDB0028907

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111936

KNApSAcK ID

Not Available

Chemspider ID

303621

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

342532

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bollon AP, Magee PT: Involvement of threonine deaminase in multivalent repression of the isoleucine-valine pathway in Saccharomyces cerevisiae. Proc Natl Acad Sci U S A. 1971 Sep;68(9):2169-72. doi: 10.1073/pnas.68.9.2169. [PubMed:4943789 ]
Brynda J, Fabry M, Horejsi M, Sedlacek J: The Gag-Pol encoded proteinase of an avian retrovirus expressed in E. coli can produce a novel proteinase (PR + IleGly) that is two amino acids larger at its carboxy-terminal region than the major Gag proteinase (PR). Virology. 1995 Feb 20;207(1):185-90. doi: 10.1006/viro.1995.1065. [PubMed:7871726 ]
Crapatureanu S, Serbanescu R, Brevitt SB, Kluger R: Molecular necklaces. Cross-linking hemoglobin with reagents containing covalently attached ligands. Bioconjug Chem. 1999 Nov-Dec;10(6):1058-67. doi: 10.1021/bc990067f. [PubMed:10563776 ]
Steinberg S, Bada JL: Diketopiperazine formation during investigations of amino Acid racemization in dipeptides. Science. 1981 Jul 31;213(4507):544-5. doi: 10.1126/science.213.4507.544. [PubMed:17794841 ]

Showing metabocard for Isoleucyl-Glycine (MMDBc0000470)

MOL for #<Metabolite:0x00007fdb2e32a2b0>

3D MOL for #<Metabolite:0x00007fdb2e32a2b0>

3D SDF for #<Metabolite:0x00007fdb2e32a2b0>

3D-SDF for #<Metabolite:0x00007fdb2e32a2b0>

PDB for #<Metabolite:0x00007fdb2e32a2b0>

3D PDB for #<Metabolite:0x00007fdb2e32a2b0>

SMILES for #<Metabolite:0x00007fdb2e32a2b0>

INCHI for #<Metabolite:0x00007fdb2e32a2b0>

Structure for #<Metabolite:0x00007fdb2e32a2b0>

3D Structure for #<Metabolite:0x00007fdb2e32a2b0>