Met004144: Isorhamnetin 3-[2''-(4'''-acetylrhamnosyl)-gentiobioside]

Metabolite Information

Name

Isorhamnetin 3-[2''-(4'''-acetylrhamnosyl)-gentiobioside]

IUPAC Name

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

Molecular Formula

C36H44O22

Molecular Weight

828.7

Exact Mass

828.232423

SMILES

CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)OC(=O)C

InChIKey

VJEVXTUVNQQJJL-XGEDMZSWSA-N

InChI

InChI=1S/C36H44O22/c1-11-30(53-12(2)38)27(47)29(49)35(52-11)58-33-26(46)23(43)20(10-51-34-28(48)25(45)22(42)19(9-37)55-34)56-36(33)57-32-24(44)21-16(41)7-14(39)8-18(21)54-31(32)13-4-5-15(40)17(6-13)50-3/h4-8,11,19-20,22-23,25-30,33-37,39-43,45-49H,9-10H2,1-3H3/t11?,19?,20?,22-,23-,25+,26+,27?,28?,29+,30+,33?,34-,35+,36+/m1/s1