Met004973: Korolkoside

Metabolite Information

Name

Korolkoside

IUPAC Name

methyl (2S,3R,4S)-4-[[(2R,4aR,6S,7R,8R,8aS)-6-[[(2S,3R,4S)-4-(2,2-dimethoxyethyl)-3-ethenyl-5-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]oxy]-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate

Molecular Formula

C36H52O20

Molecular Weight

804.8

Exact Mass

804.305194

SMILES

COC(CC1C(C(OC=C1C(=O)OC)OC2C(C(C3C(O2)COC(O3)CC4C(C(OC=C4C(=O)OC)OC5C(C(C(C(O5)CO)O)O)O)C=C)O)O)C=C)OC

InChIKey

IZJKNGKMGFLJCM-NICCLXCISA-N

InChI

InChI=1S/C36H52O20/c1-7-15-17(9-23(45-3)46-4)19(31(43)47-5)12-50-33(15)56-36-29(42)27(40)30-22(53-36)14-49-24(54-30)10-18-16(8-2)34(51-13-20(18)32(44)48-6)55-35-28(41)26(39)25(38)21(11-37)52-35/h7-8,12-13,15-18,21-30,33-42H,1-2,9-11,14H2,3-6H3/t15-,16-,17+,18+,21-,22-,24-,25-,26+,27-,28-,29-,30-,33+,34+,35+,36+/m1/s1