Met009940: Kaempferol 3-O-sinapoyl-sophoroside 7-O-glucoside

Metabolite Information

Name

Kaempferol 3-O-sinapoyl-sophoroside 7-O-glucoside

IUPAC Name

[(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Molecular Formula

C44H50O25

Molecular Weight

978.9

Exact Mass

978.2641171

SMILES

COC1=CC(=CC(=C1O)OC)C=CC(=O)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)CO)O)O)O)C6=CC=C(C=C6)O)OC7C(C(C(C(O7)CO)O)O)O)O)O

InChIKey

BKNOQASHVWHHNO-ZMOSUBDASA-N

InChI

InChI=1S/C44H50O25/c1-60-22-9-16(10-23(61-2)29(22)50)3-8-27(49)62-15-26-32(53)36(57)41(69-43-38(59)35(56)31(52)25(14-46)66-43)44(67-26)68-40-33(54)28-20(48)11-19(63-42-37(58)34(55)30(51)24(13-45)65-42)12-21(28)64-39(40)17-4-6-18(47)7-5-17/h3-12,24-26,30-32,34-38,41-48,50-53,55-59H,13-15H2,1-2H3/b8-3+/t24-,25-,26-,30-,31-,32-,34+,35+,36+,37-,38-,41-,42-,43+,44-/m1/s1