RefMet Compound Details

MW structure	24826 (View MW Metabolite Database details)
RefMet name	Primflasine
Systematic name	3,5,7,4'-Tetrahydroxyflavone 3-a-L-arabinopyranosyl- (1->2) -a-L-arabinofuranosyl- (1->4) -beta-D-glucpyranoside
SMILES	c1cc(ccc1c1c(c(=O)c2c(cc(cc2o1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O[C@H]1[C@@H]([C@H]([C@H](CO)O1)O)O [C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	712.185086 (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	C31H36O19	View other entries in RefMet with this formula
InChI	InChI=1S/C31H36O19/c32-7-16-20(39)28(50-29-23(42)19(38)14(37)9-44-29)31(46-16)48-26-17(8-33)47-30(24(43)22(26)41)49-27-21(40)18-13 (36)5-12(35)6-15(18)45-25(27)10-1-3-11(34)4-2-10/h1-6,14,16-17,19-20,22-24,26,28-39,41-43H,7-9H2/t14-,16-,17?,19?,20+,22?,23?,24+, 26+,28?,29-,30-,31-/m0/s1
InChIKey	FPVULWYLWQPXST-KFPKLWJASA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Polyketides
Main Class	Flavonoids
Sub Class	Flavones and Flavonols
Pubchem CID	44258815
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)