RefMet Compound Details

MW structure	47880 (View MW Metabolite Database details)
RefMet name	Xi-Norepinephrine
Systematic name	4-(2-amino-1-hydroxyethyl)benzene-1,2-diol
SMILES	c1cc(c(cc1C(CN)O)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	169.073894 (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	C8H11NO3	View other entries in RefMet with this formula
InChI	InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2
InChIKey	SFLSHLFXELFNJZ-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Alkaloids
Main Class	Tyrosine alkaloids
Sub Class	Phenylethylamines
Pubchem CID	951
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Xi-Norepinephrine

Rxn ID	KEGG Reaction	Enzyme
R02532	L-Noradrenaline + H2O + Oxygen <=> 3,4-Dihydroxymandelaldehyde + Ammonia + Hydrogen peroxide	4-[(1R)-2-Amino-1-hydroxyethyl]-1,2-benzenediol:oxygen oxidoreductase(deaminating)(flavin-containing)
R02533	S-Adenosyl-L-methionine + L-Noradrenaline <=> S-Adenosyl-L-homocysteine + L-Adrenaline	S-Adenosyl-L-methionine:phenylethanolamine N-methyltransferase
R02534	S-Adenosyl-L-methionine + L-Noradrenaline <=> S-Adenosyl-L-homocysteine + L-Normetanephrine	S-Adenosyl-L-methionine:catechol O-methyltransferase
R02535	Dopamine + Ascorbate + Oxygen <=> L-Noradrenaline + Dehydroascorbate + H2O	3,4-dihydroxyphenetylamine,ascorbate:oxygen oxidoreductase (beta-hydroxylating)

Table of KEGG human pathways containing Xi-Norepinephrine

Pathway ID	Human Pathway	# of reactions
hsa00350	Tyrosine metabolism	4