Met008834: Quercetin 3-[(6''-feruloylglucosyl)-(1->2)-beta-arabinopyranoside]-7-glucoside

Metabolite Information

Name

Quercetin 3-[(6''-feruloylglucosyl)-(1->2)-beta-arabinopyranoside]-7-glucoside

IUPAC Name

[(3S,4S,6S)-6-[(2R,3S,5S)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Molecular Formula

C42H46O24

Molecular Weight

934.8

Exact Mass

934.2379023

SMILES

COC1=C(C=CC(=C1)C=CC(=O)OCC2C(C(C(C(O2)OC3C(C(COC3OC4=C(OC5=CC(=CC(=C5C4=O)O)OC6C(C(C(C(O6)CO)O)O)O)C7=CC(=C(C=C7)O)O)O)O)O)O)O)O

InChIKey

FRAGXEORXUIKAD-DFFJKBEXSA-N

InChI

InChI=1S/C42H46O24/c1-58-23-8-15(2-5-19(23)45)3-7-27(49)59-14-26-31(52)34(55)36(57)41(64-26)66-39-29(50)22(48)13-60-42(39)65-38-32(53)28-21(47)10-17(61-40-35(56)33(54)30(51)25(12-43)63-40)11-24(28)62-37(38)16-4-6-18(44)20(46)9-16/h2-11,22,25-26,29-31,33-36,39-48,50-52,54-57H,12-14H2,1H3/b7-3+/t22-,25?,26?,29?,30+,31+,33-,34-,35?,36?,39-,40+,41-,42+/m0/s1