Met002180: Isorhamnetin 3-(2G-rhamnosylrutinoside)-7-rhamnoside

Metabolite Information

Name

Isorhamnetin 3-(2G-rhamnosylrutinoside)-7-rhamnoside

IUPAC Name

3-[(2S,4S,5S)-4,5-dihydroxy-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one

Molecular Formula

C40H52O24

Molecular Weight

916.8

Exact Mass

916.2848525

SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)C)O)O)O)C6=CC(=C(C=C6)O)OC)OC7C(C(C(C(O7)C)O)O)O)O)O)O)O)O

InChIKey

RFGSFRBMLXKAEM-DQZNZOMWSA-N

InChI

InChI=1S/C40H52O24/c1-11-22(43)27(48)31(52)37(57-11)56-10-20-25(46)30(51)36(64-39-33(54)29(50)24(45)13(3)59-39)40(62-20)63-35-26(47)21-17(42)8-15(60-38-32(53)28(49)23(44)12(2)58-38)9-19(21)61-34(35)14-5-6-16(41)18(7-14)55-4/h5-9,11-13,20,22-25,27-33,36-46,48-54H,10H2,1-4H3/t11?,12?,13?,20?,22-,23-,24-,25+,27?,28?,29?,30-,31-,32-,33-,36?,37+,38-,39-,40-/m0/s1