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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:03:48 UTC

Update Date

2023-02-21 17:18:37 UTC

HMDB ID

HMDB0029127

Secondary Accession Numbers

HMDB29127

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

View in JSmol View NMR Assignments View Stereo Labels

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

Chemical Formula

C₇H₁₄N₂O₃

Average Molecular Weight

174.2

Monoisotopic Molecular Weight

174.100442319

IUPAC Name

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

Traditional Name

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

CAS Registry Number

686-43-1

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

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dipeptide (CHEBI:73699 )

Ontology

Not Available

Feces (PMID: 27543620)

Source

Endogenous

Endogenous (HMDB: HMDB0029127)

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)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-3.06	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	26.3 g/L	ALOGPS
logP	-2.5	ALOGPS
logP	-3.1	ChemAxon
logS	-0.82	ALOGPS
pKa (Strongest Acidic)	3.87	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	4	ChemAxon
Refractivity	42.3 m³·mol⁻¹	ChemAxon
Polarizability	17.71 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
DeepCCS	[M+H]+	138.854	30932474
DeepCCS	[M-H]-	135.703	30932474
DeepCCS	[M-2H]-	172.586	30932474
DeepCCS	[M+Na]+	148.124	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Valylglycine	CC(C)[C@H](N)C(=O)NCC(O)=O	2531.5	Standard polar	33892256
Valylglycine	CC(C)[C@H](N)C(=O)NCC(O)=O	1508.2	Standard non polar	33892256
Valylglycine	CC(C)[C@H](N)C(=O)NCC(O)=O	1651.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Valylglycine,1TMS,isomer #1	CC(C)[C@H](N)C(=O)NCC(=O)O[Si](C)(C)C	1652.7	Semi standard non polar	33892256
Valylglycine,1TMS,isomer #2	CC(C)[C@H](N[Si](C)(C)C)C(=O)NCC(=O)O	1660.1	Semi standard non polar	33892256
Valylglycine,1TMS,isomer #3	CC(C)[C@H](N)C(=O)N(CC(=O)O)[Si](C)(C)C	1646.7	Semi standard non polar	33892256
Valylglycine,2TMS,isomer #1	CC(C)[C@H](N[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	1715.1	Semi standard non polar	33892256
Valylglycine,2TMS,isomer #1	CC(C)[C@H](N[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	1676.8	Standard non polar	33892256
Valylglycine,2TMS,isomer #2	CC(C)[C@H](N)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	1631.8	Semi standard non polar	33892256
Valylglycine,2TMS,isomer #2	CC(C)[C@H](N)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	1721.2	Standard non polar	33892256
Valylglycine,2TMS,isomer #3	CC(C)[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1831.8	Semi standard non polar	33892256
Valylglycine,2TMS,isomer #3	CC(C)[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1688.9	Standard non polar	33892256
Valylglycine,2TMS,isomer #4	CC(C)[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	1708.7	Semi standard non polar	33892256
Valylglycine,2TMS,isomer #4	CC(C)[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	1716.4	Standard non polar	33892256
Valylglycine,3TMS,isomer #1	CC(C)[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1852.8	Semi standard non polar	33892256
Valylglycine,3TMS,isomer #1	CC(C)[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1785.9	Standard non polar	33892256
Valylglycine,3TMS,isomer #2	CC(C)[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	1719.8	Semi standard non polar	33892256
Valylglycine,3TMS,isomer #2	CC(C)[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	1759.4	Standard non polar	33892256
Valylglycine,3TMS,isomer #3	CC(C)[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1832.9	Semi standard non polar	33892256
Valylglycine,3TMS,isomer #3	CC(C)[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1835.8	Standard non polar	33892256
Valylglycine,4TMS,isomer #1	CC(C)[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1905.4	Semi standard non polar	33892256
Valylglycine,4TMS,isomer #1	CC(C)[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1892.5	Standard non polar	33892256
Valylglycine,1TBDMS,isomer #1	CC(C)[C@H](N)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	1905.3	Semi standard non polar	33892256
Valylglycine,1TBDMS,isomer #2	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O	1914.0	Semi standard non polar	33892256
Valylglycine,1TBDMS,isomer #3	CC(C)[C@H](N)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	1876.4	Semi standard non polar	33892256
Valylglycine,2TBDMS,isomer #1	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	2148.1	Semi standard non polar	33892256
Valylglycine,2TBDMS,isomer #1	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	2076.8	Standard non polar	33892256
Valylglycine,2TBDMS,isomer #2	CC(C)[C@H](N)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2097.4	Semi standard non polar	33892256
Valylglycine,2TBDMS,isomer #2	CC(C)[C@H](N)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2131.2	Standard non polar	33892256
Valylglycine,2TBDMS,isomer #3	CC(C)[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2282.6	Semi standard non polar	33892256
Valylglycine,2TBDMS,isomer #3	CC(C)[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2098.8	Standard non polar	33892256
Valylglycine,2TBDMS,isomer #4	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2160.5	Semi standard non polar	33892256
Valylglycine,2TBDMS,isomer #4	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2101.4	Standard non polar	33892256
Valylglycine,3TBDMS,isomer #1	CC(C)[C@@H](C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2510.5	Semi standard non polar	33892256
Valylglycine,3TBDMS,isomer #1	CC(C)[C@@H](C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2364.0	Standard non polar	33892256
Valylglycine,3TBDMS,isomer #2	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2382.9	Semi standard non polar	33892256
Valylglycine,3TBDMS,isomer #2	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2337.8	Standard non polar	33892256
Valylglycine,3TBDMS,isomer #3	CC(C)[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2507.4	Semi standard non polar	33892256
Valylglycine,3TBDMS,isomer #3	CC(C)[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2398.0	Standard non polar	33892256
Valylglycine,4TBDMS,isomer #1	CC(C)[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2746.5	Semi standard non polar	33892256
Valylglycine,4TBDMS,isomer #1	CC(C)[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2622.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Valylglycine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valylglycine 10V, Positive-QTOF	splash10-00fr-9200000000-a6c7caec6c9a00cdc6b4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valylglycine 20V, Positive-QTOF	splash10-00di-9100000000-fe9666d9209ad9133003	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valylglycine 40V, Positive-QTOF	splash10-0a4i-9000000000-d0fc2368d54e037988a3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valylglycine 10V, Negative-QTOF	splash10-0ab9-2900000000-9417d89cead07518edbc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valylglycine 20V, Negative-QTOF	splash10-00di-9300000000-2aea4b1cfcd549b2ad8b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valylglycine 40V, Negative-QTOF	splash10-00di-9000000000-2a1b8e07056df342f838	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	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

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	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	25037050	details

Associated Disorders and Diseases

Disease References

Colorectal cancer

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 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB112129

KNApSAcK ID

Not Available

Chemspider ID

5361214

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6993110

PDB ID

Not Available

ChEBI ID

73699

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Gordon-Smith EC, Dacie JV, Blecher TE, French EA, Wiltshirre BG, Lehmann H: Haemoglobin Nottingham, beta FG 5 (98) valgly: a new unstable haemoglobin producing severe haemolysis. Proc R Soc Med. 1973 Jun;66(6):507-8. [PubMed:4781799 ]
Kizer JS, Bateman RC Jr, Miller CR, Humm J, Busby WH Jr, Youngblood WW: Purification and characterization of a peptidyl glycine monooxygenase from porcine pituitary. Endocrinology. 1986 Jun;118(6):2262-7. [PubMed:3698913 ]
D'Alagni M, Pispisa B: Effect of urea on the optical rotatory dispersion of diketopiperazines of L-serine, L-alanine, L-lysine, L-valine, and L-valylglycine. J Biol Chem. 1969 Nov 10;244(21):5843-8. [PubMed:5350939 ]

Showing metabocard for Valylglycine (HMDB0029127)

MOL for HMDB0029127 (Valylglycine)

3D MOL for HMDB0029127 (Valylglycine)

3D SDF for HMDB0029127 (Valylglycine)

3D-SDF for HMDB0029127 (Valylglycine)

PDB for HMDB0029127 (Valylglycine)

3D PDB for HMDB0029127 (Valylglycine)

SMILES for HMDB0029127 (Valylglycine)

INCHI for HMDB0029127 (Valylglycine)

Structure for HMDB0029127 (Valylglycine)

3D Structure for HMDB0029127 (Valylglycine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra