RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0028464
RefMet name	5-Methoxyindoleacetic acid
Systematic name	2-(5-methoxy-1H-indol-3-yl)acetic acid
Synonyms	PubChem Synonyms
Exact mass	205.073894 (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	C11H11NO3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	38467 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14)
InChIKey	COCNDHOPIHDTHK-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	COc1ccc2c(c1)c(CC(=O)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	Indoleacetic acids
Distribution of 5-Methoxyindoleacetic acid 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 5-Methoxyindoleacetic acid
External Links
Pubchem CID	18986
ChEBI ID	28281
KEGG ID	C05660
HMDB ID	HMDB0004096
Chemspider ID	17924
MetaCyc ID	CPD-12020
Spectral data for 5-Methoxyindoleacetic acid 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 5-Methoxyindoleacetic acid

Rxn ID	KEGG Reaction	Enzyme
R04905	S-Adenosyl-L-methionine + 5-Hydroxyindoleacetate <=> S-Adenosyl-L-homocysteine + 5-Methoxyindoleacetate	S-Adenosyl-L-methionine:N-acetylserotonin O-methyltransferase

Table of KEGG human pathways containing 5-Methoxyindoleacetic acid

Pathway ID	Human Pathway	# of reactions
hsa00380	Tryptophan metabolism	1