RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0056500
RefMet name	Fraxin
Systematic name	7,8-Dihydroxy-6-methoxycoumarin-beta-D-glucopyranoside
Synonyms	PubChem Synonyms
Exact mass	370.090000 (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	C16H18O10	View other entries in RefMet with this formula
Molecular descriptors
Molfile	74297 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C16H18O10/c1-23-7-4-6-2-3-9(18)25-14(6)15(11(7)20)26-16-13(22)12(21)10(19)8(5-17)24-16/h2-4,8,10,12-13,16-17,19-22H,5H2,1 H3/t8?,10-,12-,13?,16+/m1/s1
InChIKey	CRSFLLTWRCYNNX-YJADWKFMSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	COc1cc2ccc(=O)oc2c(c1O)O[C@H]1C([C@@H]([C@@H](C(CO)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 Fraxin 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 Fraxin
External Links
Pubchem CID	45933921
ChEBI ID	5170
KEGG ID	C09266
HMDB ID	HMDB0252486
EPA CompTox	DTXCID90220735
Spectral data for Fraxin 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)