RefMet Compound Details

RefMet ID	RM0031042
MW structure	38835 (View MW Metabolite Database details)
RefMet name	Phenylacetaldehyde
Systematic name	2-phenylacetaldehyde
SMILES	c1ccc(cc1)CC=O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
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
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
Super Class	Organic acids
Main Class	Phenylpropanoids
Sub Class	Cinnamic acids
Pubchem CID	998
ChEBI ID	16424
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