RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0186765
RefMet name	Byakangelicin
Systematic name	9-[(2R)-2,3-dihydroxy-3-methyl-butoxy]-4-methoxy-furo[3,2-g]chromen-7-one
Synonyms	PubChem Synonyms
Exact mass	334.105253 (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	C17H18O7	View other entries in RefMet with this formula
Molecular descriptors
Molfile	67590 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	PKRPFNXROFUNDE-LLVKDONJSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(C)([C@@H](COc1c2c(cco2)c(c2ccc(=O)oc12)OC)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Coumarins
Sub Class	Furanocoumarins
Distribution of Byakangelicin 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 Byakangelicin
External Links
Pubchem CID	10211
ChEBI ID	3250
KEGG ID	C09141
PhytoHub DB	PHUB000258
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)