Analyte Name

Daidzein 7-Tri-O-acetyl-beta-D-glucuronic Acid Methyl Ester 4'-Sulfate Sodium

CAS Number

1041134-23-9

Molecular Formula

C28H26O16S.Na

Molecular Weight

673.55

Accurate Mass

673.08

SMILES

O(C(C)=O)[C@H]1[C@H](OC(C)=O)[C@@H](C(OC)=O)O[C@@H](OC=2C=C3C(=CC2)C(=O)C(=CO3)C4=CC=C(OS(=O)(=O)O)C=C4)[C@@H]1OC(C)=O.[Na]

InChI

InChI=1S/C28H26O16S.Na/c1-13(29)39-23-24(40-14(2)30)26(41-15(3)31)28(43-25(23)27(33)37-4)42-18-9-10-19-21(11-18)38-12-20(22(19)32)16-5-7-17(8-6-16)44-45(34,35)36;/h5-12,23-26,28H,1-4H3,(H,34,35,36);/t23-,24-,25-,26+,28+;/m0./s1

IUPAC

(2S,3S,4S,5R,6S)-2-(methoxycarbonyl)-6-((4-oxo-3-(4-(sulfooxy)phenyl)-4H-chromen-7-yl)oxy)tetrahydro-2H-pyran-3,4,5-triyl triacetate, sodium salt

Alternate CAS Number

Free form: 1041261-16-8

Country of Origin

CANADA

Product Format

Neat