RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0042327
RefMet name	5-Hydroxyindoleacetaldehyde
Systematic name	2-(5-hydroxy-1H-indol-3-yl)acetaldehyde
Synonyms	PubChem Synonyms
Exact mass	175.063329 (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	C10H9NO2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	38455 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C10H9NO2/c12-4-3-7-6-11-10-2-1-8(13)5-9(7)10/h1-2,4-6,11,13H,3H2
InChIKey	OBFAPCIUSYHFIE-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1cc2c(cc1O)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 5-Hydroxyindoleacetaldehyde in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting 5-Hydroxyindoleacetaldehyde
External Links
Pubchem CID	74688
ChEBI ID	50157
KEGG ID	C05634
HMDB ID	HMDB0004073
Chemspider ID	67261
MetaCyc ID	5-HYDROXYINDOLE_ACETALDEHYDE
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 5-Hydroxyindoleacetaldehyde

Rxn ID	KEGG Reaction	Enzyme
R02908	Serotonin + H2O + Oxygen <=> 5-Hydroxyindoleacetaldehyde + Ammonia + Hydrogen peroxide	5-Hydroxytryptamine:oxygen oxidoreductase(deaminating)(flavin-containing)
R04903	5-Hydroxyindoleacetaldehyde + NAD+ + H2O <=> 5-Hydroxyindoleacetate + H+ + NADH	5-Hydroxyindoleacetaldehyde:NAD+ oxidoreductase
R04904	5-Hydroxyindoleacetaldehyde + Oxygen + H2O <=> 5-Hydroxyindoleacetate + Hydrogen peroxide	5-hydroxyindoleacetaldehyde:oxygen oxidoreductase

Table of KEGG human pathways containing 5-Hydroxyindoleacetaldehyde

Pathway ID	Human Pathway	# of reactions
hsa00380	Tryptophan metabolism	3