RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0199294
RefMet name	Propyl gallate
Systematic name	propyl 3,4,5-trihydroxybenzoate
Synonyms	PubChem Synonyms
Exact mass	212.068474 (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	C10H12O5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	46229 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	ZTHYODDOHIVTJV-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCOC(=O)c1cc(c(c(c1)O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Benzenes
Sub Class	Benzoic acids
Distribution of Propyl gallate 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 Propyl gallate
External Links
Pubchem CID	4947
ChEBI ID	10607
KEGG ID	C11155
HMDB ID	HMDB0033835
Chemspider ID	4778
MetaCyc ID	CPD-6542
EPA CompTox	DTXCID901201
Spectral data for Propyl gallate standards
MassBank(EU)	View MS spectra