Analyte Name

Quercetin 7-O-beta-D-Glucuronide 3-Sulfate Disodium Salt

Molecular Formula

C21 H16 Na2 O16 S

Molecular Weight

602.387

Accurate Mass

601.995

SMILES

O[C@@H]1[C@@H](O)[C@H](Oc2cc(O)c3C(=O)C(=C(Oc3c2)c4ccc(O)c(O)c4)OS(=O)(=O)O[Na])O[C@@H]([C@H]1O)C(=O)O[Na]

InChI

InChI=1S/C21H18O16S.2Na/c22-8-2-1-6(3-9(8)23)17-18(37-38(31,32)33)13(25)12-10(24)4-7(5-11(12)35-17)34-21-16(28)14(26)15(27)19(36-21)20(29)30;;/h1-5,14-16,19,21-24,26-28H,(H,29,30)(H,31,32,33);;/q;2*+1/p-2/t14-,15-,16+,19-,21+;;/m0../s1

IUPAC

[(2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-sodiooxysulfonyloxychromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]oxysodium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat