RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0049697
RefMet name	Phenylethylamine
Systematic name	2-phenylethan-1-amine
Synonyms	PubChem Synonyms
Exact mass	121.089149 (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	C8H11N	View other entries in RefMet with this formula
Molecular descriptors
Molfile	41966 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2
InChIKey	BHHGXPLMPWCGHP-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1ccc(cc1)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 Phenylethylamine 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 Phenylethylamine
External Links
Pubchem CID	1001
ChEBI ID	18397
KEGG ID	C05332
HMDB ID	HMDB0012275
Chemspider ID	13856352
MetaCyc ID	PHENYLETHYLAMINE
PhytoHub DB	PHUB000780
Spectral data for Phenylethylamine 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 Phenylethylamine

Rxn ID	KEGG Reaction	Enzyme
R00699	L-Phenylalanine <=> Phenethylamine + CO2	L-phenylalanine carboxy-lyase (phenylethylamine-forming)
R02612	Phenethylamine + H2O + Acceptor <=> Phenylacetaldehyde + Ammonia + Reduced acceptor	Phenethylamine:(acceptor) oxidoreductase (deaminating)
R02613	Phenethylamine + Oxygen + H2O <=> Phenylacetaldehyde + Ammonia + Hydrogen peroxide	Phenethylamine:oxygen oxidoreductase (deaminating)

Table of KEGG human pathways containing Phenylethylamine

Pathway ID	Human Pathway	# of reactions
hsa00360	Phenylalanine metabolism	2
hsa01100	Metabolic pathways	1