Met001071: Quercetin 3-alpha-L-arabinopyranosyl-(1->6)-(2''-(E)-p-coumaroylglucoside)

Metabolite Information

Name

Quercetin 3-alpha-L-arabinopyranosyl-(1->6)-(2''-(E)-p-coumaroylglucoside)

IUPAC Name

[(2S,4S,5S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2S,4S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

Molecular Formula

C35H34O18

Molecular Weight

742.6

Exact Mass

742.1745142

SMILES

C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)OC(=O)C=CC6=CC=C(C=C6)O)O)O)O)O)O

InChIKey

ATXVYGWDRPMCPT-AYKZQYCESA-N

InChI

InChI=1S/C35H34O18/c36-16-5-1-14(2-6-16)3-8-24(42)52-33-29(46)27(44)23(13-49-34-30(47)26(43)21(41)12-48-34)51-35(33)53-32-28(45)25-20(40)10-17(37)11-22(25)50-31(32)15-4-7-18(38)19(39)9-15/h1-11,21,23,26-27,29-30,33-41,43-44,46-47H,12-13H2/b8-3+/t21?,23?,26-,27+,29-,30?,33?,34-,35-/m0/s1