Analyte Name

Homovanillic Acid Glucuronide Disodium Salt

Molecular Formula

C15H16Na2O10

Molecular Weight

402.26

Accurate Mass

402.05

SMILES

O=C(O[Na])[C@H]([C@H]([C@@H]([C@H]1O)O)O)O[C@H]1OC2=C(C=C(C=C2)CC(O[Na])=O)OC

InChI

InChI=1S/C15H18O10.2Na/c1-23-8-4-6(5-9(16)17)2-3-7(8)24-15-12(20)10(18)11(19)13(25-15)14(21)22;;/h2-4,10-13,15,18-20H,5H2,1H3,(H,16,17)(H,21,22);;/q;2*+1/p-2/t10-,11-,12+,13-,15+;;/m0../s1

IUPAC

sodium (2S,3S,4S,5R,6S)-6-(4-(carboxylatomethyl)-2-methoxyphenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylate

Alternate CAS Number

Free acid: 36204-73-6

Country of Origin

CANADA

Product Format

Neat