RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0040742
RefMet name	Indoleacetaldehyde
Systematic name	2-(1H-indol-3-yl)acetaldehyde
Synonyms	PubChem Synonyms
Exact mass	159.068414 (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	C10H9NO	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37651 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C10H9NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2
InChIKey	WHOOUMGHGSPMGR-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1ccc2c(c1)c(CC=O)c[nH]2 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Tryptophan alkaloids
Sub Class	Simple indole alkaloids
Distribution of Indoleacetaldehyde 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 Indoleacetaldehyde
External Links
Pubchem CID	800
ChEBI ID	18086
KEGG ID	C00637
HMDB ID	HMDB0001190
Chemspider ID	778
MetaCyc ID	INDOLE_ACETALDEHYDE
EPA CompTox	DTXCID30103073
Spectral data for Indoleacetaldehyde standards
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 Indoleacetaldehyde

Rxn ID	KEGG Reaction	Enzyme
R02173	Tryptamine + H2O + Oxygen <=> Indole-3-acetaldehyde + Ammonia + Hydrogen peroxide	Tryptamine:oxygen oxidoreductase(deaminating)
R02678	Indole-3-acetaldehyde + NAD+ + H2O <=> Indole-3-acetate + NADH + H+	Indole-3-acetaldehyde:NAD+ oxidoreductase
R02681	Indole-3-acetaldehyde + Oxygen + H2O <=> Indole-3-acetate + Hydrogen peroxide	indole-3-acetaldehyde:oxygen oxidoreductase

Table of KEGG human pathways containing Indoleacetaldehyde

Pathway ID	Human Pathway	# of reactions
hsa00380	Tryptophan metabolism	2
hsa01100	Metabolic pathways	1