RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0040772
RefMet name	3-Methoxytyramine
Systematic name	4-(2-aminoethyl)-2-methoxyphenol
Synonyms	PubChem Synonyms
Exact mass	167.094629 (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	C9H13NO2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37030 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3
InChIKey	DIVQKHQLANKJQO-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	COc1cc(ccc1O)CCN Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Tyrosine alkaloids
Sub Class	Phenylethylamines
Distribution of 3-Methoxytyramine 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 3-Methoxytyramine
External Links
Pubchem CID	1669
ChEBI ID	1582
KEGG ID	C05587
HMDB ID	HMDB0000022
Chemspider ID	1606
MetaCyc ID	CPD-7650
Spectral data for 3-Methoxytyramine 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 3-Methoxytyramine

Rxn ID	KEGG Reaction	Enzyme
R04301	S-Adenosyl-L-methionine + Dopamine <=> S-Adenosyl-L-homocysteine + 3-Methoxytyramine	S-Adenosyl-L-methionine:catechol O-methyltransferase
R04890	3-Methoxytyramine + H2O + Oxygen <=> 3-Methoxy-4-hydroxyphenylacetaldehyde + Hydrogen peroxide + Ammonia	3-Methoxytyramine:oxygen oxidoreductase (deaminating) (copper-containing)

Table of KEGG human pathways containing 3-Methoxytyramine

Pathway ID	Human Pathway	# of reactions
hsa00350	Tyrosine metabolism	2