RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0199262
RefMet name	Atraric acid
Systematic name	methyl 2,4-dihydroxy-3,6-dimethylbenzoate
Synonyms	PubChem Synonyms
Exact mass	196.07356 (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	C10H12O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	140597 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C10H12O4/c1-5-4-7(11)6(2)9(12)8(5)10(13)14-3/h4,11-12H,1-3H3
InChIKey	UUQHKWMIDYRWHH-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	Cc1cc(c(C)c(c1C(=O)OC)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Benzenes
Sub Class	Benzoic acid esters
Distribution of Atraric 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 Atraric acid
External Links
Pubchem CID	78435
ChEBI ID	144127
EPA CompTox	DTXCID7021653
ChEMBL DB	CHEMBL508287
Spectral data for Atraric acid standards
MassBank(EU)	View MS spectra