Met002091: Lactucaside

Metabolite Information

Name

Lactucaside

IUPAC Name

(2S,3R,4S,5S,6R)-2-[[(1S,3R,3aS,4S,6S,6aS)-3-hydroxy-1,4-bis(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Molecular Formula

C26H32O13

Molecular Weight

552.5

Exact Mass

552.1842911

SMILES

COC1=C(C=CC(=C1)C2C3C(C(OC3O)C4=CC(=C(C=C4)O)OC)C(O2)OC5C(C(C(C(O5)CO)O)O)O)O

InChIKey

PVLQCQIILHIDGG-BFDPLWEFSA-N

InChI

InChI=1S/C26H32O13/c1-34-14-7-10(3-5-12(14)28)22-17-18(23(37-24(17)33)11-4-6-13(29)15(8-11)35-2)25(38-22)39-26-21(32)20(31)19(30)16(9-27)36-26/h3-8,16-33H,9H2,1-2H3/t16-,17+,18+,19-,20+,21-,22-,23-,24-,25+,26+/m1/s1