Showing metabocard for Valylglycine (MMDBc0000473)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-12-10 18:38:34 UTC
Update Date2024-04-30 19:32:33 UTC
Metabolite IDMMDBc0000473
Metabolite Identification
Common NameValylglycine
DescriptionValylglycine is a dipeptide composed of valine and glycine. It is an incomplete breakdown product of protein digestion or protein catabolism. Dipeptides are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Some dipeptides are known to have physiological or cell-signalling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f91f8256548>


  Mrv1652304062014252D          

 12 11  0  0  0  0            999 V2000
10027.991310028.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10028.708710028.5767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10029.423410028.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10030.138110028.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10030.852810028.1646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10030.138110029.4018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10027.277610028.5767    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10026.561910028.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10025.848210028.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10026.561910027.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10027.277610029.4018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10027.991310027.3393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f91f8256548>

HMDB0029127
     RDKit          3D
Valylglycine
 26 25  0  0  0  0  0  0  0  0999 V2000
   -2.9005   -1.0369   -0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6113   -0.2727   -0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303    1.1926   -0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7224   -0.5889    0.7819 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3290   -0.2140    2.0220 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6219   -0.0045    0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700    0.7176    1.5819 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4175   -0.2379   -0.4984 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7559    0.3641   -0.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5399   -0.1472    0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1046   -0.9478    1.4107 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    0.2812    0.6766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3654   -1.2774   -1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6277   -0.4733    0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7489   -2.0171    0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1026   -0.6371   -1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6763    1.5352   -1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0013    1.4230   -0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3594    1.7752    0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6059   -1.7058    0.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3681   -0.2869    1.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0138    0.6814    2.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361   -0.8316   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6223    1.4637   -0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088    0.0659   -1.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1356    1.1790    0.3116 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
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  1
  5 21  1  0
  5 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 12 26  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f91f8256548>


  Mrv1652304062014252D          

 12 11  0  0  0  0            999 V2000
10027.991310028.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10028.708710028.5767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10029.423410028.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10030.138110028.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10030.852810028.1646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10030.138110029.4018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10027.277610028.5767    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10026.561910028.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10025.848210028.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10026.561910027.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10027.277610029.4018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10027.991310027.3393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000473

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14N2O3/c1-4(2)6(8)7(12)9-3-5(10)11/h4,6H,3,8H2,1-2H3,(H,9,12)(H,10,11)/t6-/m0/s1

> <INCHI_KEY>
IOUPEELXVYPCPG-LURJTMIESA-N

> <FORMULA>
C7H14N2O3

> <MOLECULAR_WEIGHT>
174.2

> <EXACT_MASS>
174.100442319

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.70859814360833

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2S)-2-amino-3-methylbutanamido]acetic acid

> <ALOGPS_LOGP>
-2.46

> <JCHEM_LOGP>
-3.0611909888375113

> <ALOGPS_LOGS>
-0.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.491418912809078

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.865079118607637

> <JCHEM_PKA_STRONGEST_BASIC>
8.514789988849243

> <JCHEM_POLAR_SURFACE_AREA>
92.41999999999999

> <JCHEM_REFRACTIVITY>
42.2964

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.63e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S)-2-amino-3-methylbutanamido]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f91f8256548>

HMDB0029127
     RDKit          3D
Valylglycine
 26 25  0  0  0  0  0  0  0  0999 V2000
   -2.9005   -1.0369   -0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6113   -0.2727   -0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303    1.1926   -0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7224   -0.5889    0.7819 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3290   -0.2140    2.0220 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6219   -0.0045    0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700    0.7176    1.5819 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4175   -0.2379   -0.4984 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7559    0.3641   -0.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5399   -0.1472    0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1046   -0.9478    1.4107 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    0.2812    0.6766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3654   -1.2774   -1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6277   -0.4733    0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7489   -2.0171    0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1026   -0.6371   -1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6763    1.5352   -1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0013    1.4230   -0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3594    1.7752    0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6059   -1.7058    0.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3681   -0.2869    1.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0138    0.6814    2.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361   -0.8316   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6223    1.4637   -0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088    0.0659   -1.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1356    1.1790    0.3116 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
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  1
  5 21  1  0
  5 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 12 26  1  0
M  END
Download

PDB for #<Metabolite:0x00007f91f8256548>

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0    8718.9178719.241   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    8720.2568720.010   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    8721.5908719.241   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8722.9248720.010   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8724.2598719.241   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8722.9248721.550   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8717.5858720.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8716.2498719.241   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8714.9178720.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8716.2498717.700   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0    8717.5858721.550   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0    8718.9178717.700   0.000  0.00  0.00           O+0
CONECT    1    2    7   12                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    1    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7                                                            
CONECT   12    1                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
Download

3D PDB for #<Metabolite:0x00007f91f8256548>

COMPND    HMDB0029127
HETATM    1  C1  UNL     1      -2.901  -1.037  -0.232  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.611  -0.273  -0.398  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.930   1.193  -0.499  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.722  -0.589   0.782  1.00  0.00           C  
HETATM    5  N1  UNL     1      -1.329  -0.214   2.022  1.00  0.00           N  
HETATM    6  C5  UNL     1       0.622  -0.004   0.651  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.070   0.718   1.582  1.00  0.00           O  
HETATM    8  N2  UNL     1       1.417  -0.238  -0.498  1.00  0.00           N  
HETATM    9  C6  UNL     1       2.756   0.364  -0.592  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.540  -0.147   0.546  1.00  0.00           C  
HETATM   11  O2  UNL     1       3.105  -0.948   1.411  1.00  0.00           O  
HETATM   12  O3  UNL     1       4.850   0.281   0.677  1.00  0.00           O  
HETATM   13  H1  UNL     1      -3.365  -1.277  -1.228  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.628  -0.473   0.397  1.00  0.00           H  
HETATM   15  H3  UNL     1      -2.749  -2.017   0.275  1.00  0.00           H  
HETATM   16  H4  UNL     1      -1.103  -0.637  -1.312  1.00  0.00           H  
HETATM   17  H5  UNL     1      -1.676   1.535  -1.515  1.00  0.00           H  
HETATM   18  H6  UNL     1      -3.001   1.423  -0.341  1.00  0.00           H  
HETATM   19  H7  UNL     1      -1.359   1.775   0.253  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.606  -1.706   0.792  1.00  0.00           H  
HETATM   21  H9  UNL     1      -2.368  -0.287   1.992  1.00  0.00           H  
HETATM   22  H10 UNL     1      -1.014   0.681   2.411  1.00  0.00           H  
HETATM   23  H11 UNL     1       1.036  -0.832  -1.253  1.00  0.00           H  
HETATM   24  H12 UNL     1       2.622   1.464  -0.566  1.00  0.00           H  
HETATM   25  H13 UNL     1       3.209   0.066  -1.552  1.00  0.00           H  
HETATM   26  H14 UNL     1       5.136   1.179   0.312  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    4   16
CONECT    3   17   18   19
CONECT    4    5    6   20
CONECT    5   21   22
CONECT    6    7    7    8
CONECT    8    9   23
CONECT    9   10   24   25
CONECT   10   11   11   12
CONECT   12   26
END
Download

SMILES for #<Metabolite:0x00007f91f8256548>

CC(C)[C@H](N)C(=O)NCC(O)=O
Download

INCHI for #<Metabolite:0x00007f91f8256548>

InChI=1S/C7H14N2O3/c1-4(2)6(8)7(12)9-3-5(10)11/h4,6H,3,8H2,1-2H3,(H,9,12)(H,10,11)/t6-/m0/s1
Download
Synonyms
ValueSource
L-Val-glyChEBI
V-GChEBI
VGChEBI
L-ValylglycineHMDB
N-L-ValylglycineHMDB
N-ValylglycineHMDB
V-g DipeptideHMDB
VG DipeptideHMDB
Val-glyHMDB
Valine glycine dipeptideHMDB
Valine-glycine dipeptideHMDB
Valyl-glycineHMDB
ValylglycineChEBI
Molecular FormulaC7H14N2O3
Average Mass174.2
Monoisotopic Mass174.100442319
IUPAC Name2-[(2S)-2-amino-3-methylbutanamido]acetic acid
Traditional Name[(2S)-2-amino-3-methylbutanamido]acetic acid
CAS Registry NumberNot Available
SMILES
CC(C)[C@H](N)C(=O)NCC(O)=O
InChI Identifier
InChI=1S/C7H14N2O3/c1-4(2)6(8)7(12)9-3-5(10)11/h4,6H,3,8H2,1-2H3,(H,9,12)(H,10,11)/t6-/m0/s1
InChI KeyIOUPEELXVYPCPG-LURJTMIESA-N