Met004740: Kaempferol 3-glucosyl-(1->2)-gentiobioside

Metabolite Information

Name

Kaempferol 3-glucosyl-(1->2)-gentiobioside

IUPAC Name

3-[(2S,5S)-4,5-dihydroxy-3-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

Molecular Formula

C33H40O21

Molecular Weight

772.7

Exact Mass

772.2062083

SMILES

C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)O

InChIKey

TUHDCQMVEFSHOS-OJMLKILZSA-N

InChI

InChI=1S/C33H40O21/c34-7-15-19(39)23(43)26(46)31(50-15)48-9-17-21(41)25(45)30(54-32-27(47)24(44)20(40)16(8-35)51-32)33(52-17)53-29-22(42)18-13(38)5-12(37)6-14(18)49-28(29)10-1-3-11(36)4-2-10/h1-6,15-17,19-21,23-27,30-41,43-47H,7-9H2/t15?,16?,17?,19-,20-,21-,23+,24?,25?,26?,27-,30?,31-,32+,33+/m1/s1