RefMet Compound Details

MW structure	37108 (View MW Metabolite Database details)
RefMet name	Phenylalanine
Systematic name	(2S)-2-amino-3-phenylpropanoic acid
SMILES	c1ccc(cc1)C[C@@H](C(=O)O)N   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	165.078979 (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	C9H11NO2	View other entries in RefMet with this formula
InChI	InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
InChIKey	COLNVLDHVKWLRT-QMMMGPOBSA-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	6140
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Phenylalanine

Rxn ID	KEGG Reaction	Enzyme
R00699	L-Phenylalanine <=> Phenethylamine + CO2	L-phenylalanine carboxy-lyase (phenylethylamine-forming)
R01795	Tetrahydrobiopterin + L-Phenylalanine + Oxygen <=> Dihydrobiopterin + L-Tyrosine + H2O	L-Phenylalanine,tetrahydrobiopterin:oxygen oxidoreductase (4-hydroxylating)
R03660	ATP + L-Phenylalanine + tRNA(Phe) <=> AMP + Diphosphate + L-Phenylalanyl-tRNA(Phe)	L-Phenylalanine:tRNA(Ala) ligase (AMP-forming)
R00688	L-Phenylalanine + H2O + NAD+ <=> Phenylpyruvate + Ammonia + NADH + H+	L-phenylalanine:NAD+ oxidoreductase (deaminating)
R00694	L-Phenylalanine + 2-Oxoglutarate <=> Phenylpyruvate + L-Glutamate	L-Phenylalanine:2-oxoglutarate aminotransferase
R00689	L-Phenylalanine + H2O + Oxygen <=> Phenylpyruvate + Ammonia + Hydrogen peroxide	L-Phenylalanine:oxygen oxidoreductase (deaminating)
R00692	L-Phenylalanine + Pyruvate <=> Phenylpyruvate + L-Alanine	L-phenylalanine:pyruvate aminotransferase

Table of KEGG human pathways containing Phenylalanine

Pathway ID	Human Pathway	# of reactions
hsa00360	Phenylalanine metabolism	4
hsa00400	Phenylalanine, tyrosine and tryptophan biosynthesis	3
hsa01100	Metabolic pathways	2
hsa00970	Aminoacyl-tRNA biosynthesis	1
hsa01230	Biosynthesis of amino acids	1