RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0031042
RefMet name	Phenylacetaldehyde
Systematic name	2-phenylacetaldehyde
Synonyms	PubChem Synonyms
Exact mass	120.057515 (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	C8H8O	View other entries in RefMet with this formula
Molecular descriptors
Molfile	38835 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2
InChIKey	DTUQWGWMVIHBKE-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1ccc(cc1)CC=O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Phenylpropanoids
Sub Class	Cinnamic acids
Distribution of Phenylacetaldehyde 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 Phenylacetaldehyde
External Links
Pubchem CID	998
ChEBI ID	16424
KEGG ID	C00601
HMDB ID	HMDB0006236
Chemspider ID	13876539
MetaCyc ID	PHENYLACETALDEHYDE
EPA CompTox	DTXCID501483
Spectral data for Phenylacetaldehyde standards
BMRB 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 Phenylacetaldehyde

Rxn ID	KEGG Reaction	Enzyme
R02536	Phenylacetaldehyde + NAD+ + H2O <=> Phenylacetic acid + NADH + H+	Phenylacetaldehyde:NAD+ oxidoreductase
R02537	Phenylacetaldehyde + NADP+ + H2O <=> Phenylacetic acid + NADPH + H+	Aldehyde:NADP+ oxidoreductase
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 Phenylacetaldehyde

Pathway ID	Human Pathway	# of reactions
hsa00360	Phenylalanine metabolism	3
hsa01100	Metabolic pathways	3