RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0128486
RefMet name	Umbelliferone sulfate
Systematic name	(2-oxochromen-7-yl) hydrogen sulfate
Synonyms	PubChem Synonyms
Exact mass	241.988512 (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	C9H6O6S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	78532 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C9H6O6S/c10-9-4-2-6-1-3-7(5-8(6)14-9)15-16(11,12)13/h1-5H,(H,11,12,13)
InChIKey	LJOOSFYJELZGMR-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1cc(cc2c1ccc(=O)o2)OS(=O)(=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Flavonoids
Sub Class	Coumarins
Distribution of Umbelliferone sulfate 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 Umbelliferone sulfate
External Links
Pubchem CID	129659
ChEBI ID	133565
HMDB ID	HMDB0242135
Chemspider ID	114800
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)