RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0139025
RefMet name	3-(3,4-Dimethoxyphenyl)-2-propenoic acid
Systematic name	(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
Synonyms	PubChem Synonyms
Exact mass	208.073560 (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	C11H12O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	46482 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4+
InChIKey	HJBWJAPEBGSQPR-GQCTYLIASA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	COc1ccc(/C=C/C(=O)O)cc1OC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Phenylpropanoids
Sub Class	Cinnamic acids
Distribution of 3-(3,4-Dimethoxyphenyl)-2-propenoic 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 3-(3,4-Dimethoxyphenyl)-2-propenoic acid
External Links
Pubchem CID	717531
ChEBI ID	86549
HMDB ID	HMDB0034315
Chemspider ID	626174
Spectral data for 3-(3,4-Dimethoxyphenyl)-2-propenoic acid standards
BMRB 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)