RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0186617
RefMet name	Eucomic acid
Systematic name	(2R)-2-hydroxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid
Synonyms	PubChem Synonyms
Exact mass	240.063390 (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	C11H12O6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	124810 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C11H12O6/c12-8-3-1-7(2-4-8)5-11(17,10(15)16)6-9(13)14/h1-4,12,17H,5-6H2,(H,13,14)(H,15,16)/t11-/m1/s1
InChIKey	XLGKDRSWPCQYAB-LLVKDONJSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1cc(ccc1C[C@@](CC(=O)O)(C(=O)O)O)O 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 Eucomic 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 Eucomic acid
External Links
Pubchem CID	23757219
ChEBI ID	67353
ChEMBL DB	CHEMBL1801775
Spectral data for Eucomic acid standards
NP-MRD ID(NMR)	View NMR spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)