RefMet Compound Details

MW structure	23925 (View MW Metabolite Database details)
RefMet name	Tricetin 7,3'-diglucuronide
Systematic name	(2S,3S,4S,5R,6S)-6-[5-[7-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-4-oxochromen-2-yl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES	c1c(cc(c(c1O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)c1cc(=O)c2c(cc(cc2o1)O[C@H]1[C@@H]([C@H]([C@@ H]([C@@H](C(=O)O)O1)O)O)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	654.106836 (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	C27H26O19	View other entries in RefMet with this formula
InChI	InChI=1S/C27H26O19/c28-8-3-7(42-26-20(36)16(32)18(34)22(45-26)24(38)39)4-12-14(8)9(29)5-11(43-12)6-1-10(30)15(31)13(2-6)44-27-21(3 7)17(33)19(35)23(46-27)25(40)41/h1-5,16-23,26-28,30-37H,(H,38,39)(H,40,41)/t16?,17?,18-,19-,20?,21?,22+,23?,26+,27+/m0/s1
InChIKey	UGZWTXLNQDTBED-GIGWFZNDSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Polyketides
Main Class	Flavonoids
Sub Class	Flavones and Flavonols
Pubchem CID	44258249
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)