RefMet Compound Details

MW structure	37484 (View MW Metabolite Database details)
RefMet name	Valine
Systematic name	(2S)-2-amino-3-methylbutanoic acid
SMILES	CC(C)[C@@H](C(=O)O)N   Run Tanimoto similarity search (with similarity coefficient >=0.6)
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
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
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Amino acids
Pubchem CID	6287
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
R01434	L-Valine + H2O + NAD+ <=> 3-Methyl-2-oxobutanoic acid + Ammonia + NADH + H+	L-valine:NAD+ oxidoreductase(deaminating)
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
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