Showing metabocard for Isoleucyl-Glycine (MMDBc0000470)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-12-10 18:38:29 UTC
Update Date2024-04-30 19:32:31 UTC
Metabolite IDMMDBc0000470
Metabolite Identification
Common NameIsoleucyl-Glycine
DescriptionIsoleucyl-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
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00005645c9a79a30>


  Mrv1652304062013522D          

 13 12  0  0  0  0            999 V2000
    6.5704    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    0.0000 O   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
    5.1414    1.3184    0.0000 N   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
    4.4270    3.3809    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
    2.9980    2.5559    0.0000 C   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
    7.9993    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00005645c9a79a30>

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
Download

3D SDF for #<Metabolite:0x00005645c9a79a30>


  Mrv1652304062013522D          

 13 12  0  0  0  0            999 V2000
    6.5704    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    0.0000 O   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
    5.1414    1.3184    0.0000 N   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
    4.4270    3.3809    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
    2.9980    2.5559    0.0000 C   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
    7.9993    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000470

> <DATABASE_NAME>
MIME

> <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

> <FORMULA>
C8H16N2O3

> <MOLECULAR_WEIGHT>
188.2242

> <EXACT_MASS>
188.116092388

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.686463435855515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-amino-3-methylpentanamido)acetic acid

> <ALOGPS_LOGP>
-1.66

> <JCHEM_LOGP>
-2.616773262988892

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.567056418437591

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9431432246843214

> <JCHEM_PKA_STRONGEST_BASIC>
8.5069601358564

> <JCHEM_POLAR_SURFACE_AREA>
92.42000000000002

> <JCHEM_REFRACTIVITY>
46.8974

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-amino-3-methylpentanamido)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00005645c9a79a30>

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
Download

PDB for #<Metabolite:0x00005645c9a79a30>

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
Download

3D PDB for #<Metabolite:0x00005645c9a79a30>

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
Download

SMILES for #<Metabolite:0x00005645c9a79a30>

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

INCHI for #<Metabolite:0x00005645c9a79a30>

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)
Download
Synonyms
ValueSource
I-g dipeptideHMDB
IG dipeptideHMDB
Ile-glyHMDB
Isoleucine glycine dipeptideHMDB
Isoleucine-glycine dipeptideHMDB
IsoleucylglycineHMDB
L-Isoleucyl-L-glycineHMDB
2-[(2-Amino-1-hydroxy-3-methylpentylidene)amino]acetateHMDB
Molecular FormulaC8H16N2O3
Average Mass188.2242
Monoisotopic Mass188.116092388
IUPAC Name2-(2-amino-3-methylpentanamido)acetic acid
Traditional Name(2-amino-3-methylpentanamido)acetic acid
CAS Registry NumberNot 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 KeyUCGDDTHMMVWVMV-UHFFFAOYSA-N