RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136851
RefMet name	Xanthoaphin
Systematic name	(1R,3R,3aS,4aS,8R,10R,10aS,11aS)-4a,7,11a,14-tetrahydroxy-1,3,8,10-tetramethyl-1,3,3a,4a,5,8,10,10a,11a,12-decahydro-6H,13H-2,4,9,11-tetraoxadibenzo[bc,kl]coronene-6,13-dione
Synonyms	PubChem Synonyms
Exact mass	546.152597 (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	C30H26O10	View other entries in RefMet with this formula
Molecular descriptors
Molfile	51147 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C30H26O10/c1-7-13-21-19-17-15(25(13)33)11(31)5-30(36)24(17)20-18-16(26(34)14-8(2)38-10(4)28(40-30)22(14)20)12(32)6-29(35, 23(18)19)39-27(21)9(3)37-7/h7-10,27-28,33-36H,5-6H2,1-4H3/t7-,8-,9-,10-,27-,28-,29+,30+/m1/s1
InChIKey	HNUPXDLGAHSVEQ-YSPTYUJLSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@@H]1c2c3c4c5c(C(=O)C[C@]6(c5c5c7c(C(=O)C[C@](c47)(O)O[C@@H]3[C@@H](C)O1)c(c1[C@@H](C)O[C@H](C)[C@H](c51)O6)O)O)c2O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Naphthopyranones
Sub Class	Naphthopyranones
Distribution of Xanthoaphin 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 Xanthoaphin
External Links
Pubchem CID	439591
ChEBI ID	18073
KEGG ID	C01863
MetaCyc ID	XANTHOAPHIN
EPA CompTox	DTXCID40964036
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)