RefMet Compound Details

RefMet ID	RM0137295
MW structure	69456 (View MW Metabolite Database details)
RefMet name	Trifolirhizin
Systematic name	(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-(4-allylphenoxy)-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-methyl-tetrahydropyran-3,4,5-triol
SMILES	c1cc2c(cc1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)OCC1c3cc4c(cc3OC21)OCO4   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	446.121300 (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	C22H22O10	View other entries in RefMet with this formula
InChI	InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,1 2,17-26H,6-8H2/t12?,17-,18-,19+,20-,21?,22-/m1/s1
InChIKey	VGSYCWGXBYZLLE-NMUVQDPCSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Polyketides
Main Class	Flavonoids
Sub Class	Pterocarpans
Pubchem CID	5319151
ChEBI ID	9714
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)