RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136018
RefMet name	Valine
Systematic name	(2S)-2-amino-3-methylbutanoic acid
Synonyms	PubChem Synonyms
Exact mass	117.078979 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C5H11NO2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37484 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
InChIKey	KZSNJWFQEVHDMF-BYPYZUCNSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(C)[C@@H](C(=O)O)N Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Amino acids
Distribution of Valine in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Valine
External Links
Pubchem CID	6287
ChEBI ID	16414
KEGG ID	C00183
HMDB ID	HMDB0000883
Chemspider ID	6050
MetaCyc ID	VAL
EPA CompTox	DTXCID00210026
Spectral data for Valine standards
BMRB ID(NMR)	View NMR spectra
NP-MRD ID(NMR)	View NMR spectra
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Valine

Rxn ID	KEGG Reaction	Enzyme
R01214	L-Valine + 2-Oxoglutarate <=> 3-Methyl-2-oxobutanoic acid + L-Glutamate	L-Valine:2-oxoglutarate aminotransferase
R01215	L-Valine + Pyruvate <=> 3-Methyl-2-oxobutanoic acid + L-Alanine	L-Valine:pyruvate aminotransferase
R01434	L-Valine + H2O + NAD+ <=> 3-Methyl-2-oxobutanoic acid + Ammonia + NADH + H+	L-valine:NAD+ oxidoreductase(deaminating)
R03665	ATP + L-Valine + tRNA(Val) <=> AMP + Diphosphate + L-Valyl-tRNA(Val)	L-Valine:tRNAVal ligase (AMP-forming)

Table of KEGG human pathways containing Valine

Pathway ID	Human Pathway	# of reactions
hsa01100	Metabolic pathways	2
hsa00290	Valine, leucine and isoleucine biosynthesis	1
hsa00770	Pantothenate and CoA biosynthesis	1
hsa00280	Valine, leucine and isoleucine degradation	1
hsa01210	2-Oxocarboxylic acid metabolism	1
hsa01230	Biosynthesis of amino acids	1
hsa00970	Aminoacyl-tRNA biosynthesis	1