D-glucuronosyl-2-methyl-4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoate

Chemical Formula:

C₂₂H₂₃O₁₀

Molecular Weight:

447.418 Daltons

Monoisotopic Mass:

448.1369469914 Daltons

SMILES:

CC(CCC2(=C(C)C(=O)C1(C=CC=CC=1C(=O)2)))C(=O)OC3(C(O)C(O)C(O)C(C(=O)[O-])O3)

InChI:

1S/C22H24O10/c1-9(21(30)32-22-18(27)16(25)17(26)19(31-22)20(28)29)7-8-11-10(2)14(23)12-5-3-4-6-13(12)15(11)24/h3-6,9,16-19,22,25-27H,7-8H2,1-2H3,(H,28,29)/p-1/t9?,16-,17-,18+,19-,22-/m0/s1

InChIKey:

QKPANEQTJKPSMD-MFSPACQBSA-M

Databases

MetaCyc: CPD-21317

PubChem (CID): 134820113