MiMeDB: Showing metabocard for Valylglycine (MMDBc0000473)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-12-10 18:38:34 UTC

Update Date

2024-04-30 19:32:33 UTC

Metabolite ID

MMDBc0000473

Metabolite Identification

Common Name

Valylglycine

Description

Valylglycine 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

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

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

Synonyms

Value	Source
L-Val-gly	ChEBI
V-G	ChEBI
VG	ChEBI
L-Valylglycine	HMDB
N-L-Valylglycine	HMDB
N-Valylglycine	HMDB
V-g Dipeptide	HMDB
VG Dipeptide	HMDB
Val-gly	HMDB
Valine glycine dipeptide	HMDB
Valine-glycine dipeptide	HMDB
Valyl-glycine	HMDB
Valylglycine	ChEBI

Molecular Formula

C₇H₁₄N₂O₃

Average Mass

174.2

Monoisotopic Mass

174.100442319

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not 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 Key

IOUPEELXVYPCPG-LURJTMIESA-N

Chemical Taxonomy

Functional Ontology

Physical Properties

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
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	splash10-00fr-9200000000-a6c7caec6c9a00cdc6b4	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9100000000-fe9666d9209ad9133003	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-d0fc2368d54e037988a3	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ab9-2900000000-9417d89cead07518edbc	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9300000000-2aea4b1cfcd549b2ad8b	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9000000000-2a1b8e07056df342f838	2021-09-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum

Biological Properties

Human Proteins and Enzymes

Human Pathways

Metabolic Reactions

Health Effects and Bioactivity

Microbial Sources

Exposure Sources

Host Biospecimen and Location

External Links

References

Showing metabocard for Valylglycine (MMDBc0000473)

MOL for #<Metabolite:0x00007fb7e1312e78>

3D MOL for #<Metabolite:0x00007fb7e1312e78>

3D SDF for #<Metabolite:0x00007fb7e1312e78>

3D-SDF for #<Metabolite:0x00007fb7e1312e78>

PDB for #<Metabolite:0x00007fb7e1312e78>

3D PDB for #<Metabolite:0x00007fb7e1312e78>

SMILES for #<Metabolite:0x00007fb7e1312e78>

INCHI for #<Metabolite:0x00007fb7e1312e78>

Structure for #<Metabolite:0x00007fb7e1312e78>

3D Structure for #<Metabolite:0x00007fb7e1312e78>