RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0157541
RefMet name	4-Methylumbelliferyl glucuronide
Systematic name	(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methyl-2-oxo-chromen-7-yl)oxy-tetrahydropyran-2-carboxylic acid
Synonyms	PubChem Synonyms
Exact mass	352.079432 (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	C16H16O9	View other entries in RefMet with this formula
Molecular descriptors
Molfile	67981 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11 -,12-,13+,14-,16+/m0/s1
InChIKey	ARQXEQLMMNGFDU-JHZZJYKESA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	Cc1cc(=O)oc2cc(ccc12)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Coumarins
Sub Class	Coumarins
Distribution of 4-Methylumbelliferyl glucuronide 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 4-Methylumbelliferyl glucuronide
External Links
Pubchem CID	91553
ChEBI ID	1904
KEGG ID	C11584
HMDB ID	HMDB0240464
EPA CompTox	DTXCID10908664
PhytoHub DB	PHUB001438
Spectral data for 4-Methylumbelliferyl glucuronide standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)