RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136848
RefMet name	Daphnin
Systematic name	7-(beta-D-glucopyranosyloxy)-8-hydroxy-2H-chromen-2-one
Synonyms	PubChem Synonyms
Exact mass	340.079432 (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	C15H16O9	View other entries in RefMet with this formula
Molecular descriptors
Molfile	51114 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C15H16O9/c16-5-8-10(18)12(20)13(21)15(23-8)22-7-3-1-6-2-4-9(17)24-14(6)11(7)19/h1-4,8,10,12-13,15-16,18-21H,5H2/t8-,10-,1 2+,13-,15-/m1/s1
InChIKey	HOIXTKAYCMNVMY-PVOAASPHSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1cc(c(c2c1ccc(=O)o2)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](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 Daphnin 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 Daphnin
External Links
Pubchem CID	439499
ChEBI ID	17989
KEGG ID	C01421
MetaCyc ID	DAPHNIN
EPA CompTox	DTXCID70220430
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)