RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135983
RefMet name	Indoleacrylic acid
Systematic name	(2E)-3-(1H-indol-2-yl)prop-2-enoic acid
Synonyms	PubChem Synonyms
Exact mass	187.063329 (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	C11H9NO2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37395 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C11H9NO2/c13-11(14)6-5-9-7-8-3-1-2-4-10(8)12-9/h1-7,12H,(H,13,14)/b6-5+
InChIKey	SXOUIMVOMIGLHO-AATRIKPKSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1ccc2c(c1)cc(/C=C/C(=O)O)[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 Indoleacrylic 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 Indoleacrylic acid
External Links
Pubchem CID	15030923
ChEBI ID	90333
KEGG ID	C21283
HMDB ID	HMDB0000734
Chemspider ID	10607876
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)