RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0040914
RefMet name	Irisxanthone
Systematic name	2-C-D-Glucopyranosyl-1,3,6-trihydroxy-5-methoxy-9H-xanthen-9-one
Synonyms	PubChem Synonyms
Exact mass	436.100565 (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	C20H20O11	View other entries in RefMet with this formula
Molecular descriptors
Molfile	70366 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C20H20O11/c1-29-19-7(22)3-2-6-13(24)12-9(30-18(6)19)4-8(23)11(15(12)26)20-17(28)16(27)14(25)10(5-21)31-20/h2-4,10,14,16-1 7,20-23,25-28H,5H2,1H3/t10-,14-,16+,17-,20+/m1/s1
InChIKey	MTQVPZUZBBTLNO-HSLVGEKZSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	COc1c(ccc2c(=O)c3c(cc(c(c3O)[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O)oc12)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Aromatic polyketides
Sub Class	Xanthones
Distribution of Irisxanthone in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Irisxanthone
External Links
Pubchem CID	5281637
ChEBI ID	5973
KEGG ID	C10067
EPA CompTox	DTXCID30829842
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)