Met000237: (2a,3b,5a,6a,22R,25R)-Furostane-22-methoxy-2,3,6,26-tetrol 3-[glucosyl-(1->2)-[xylosyl-(1->3)]-glucosyl-(1->4)-galactoside] 26-glucoside

Metabolite Information

Name

(2a,3b,5a,6a,22R,25R)-Furostane-22-methoxy-2,3,6,26-tetrol 3-[glucosyl-(1->2)-[xylosyl-(1->3)]-glucosyl-(1->4)-galactoside] 26-glucoside

IUPAC Name

2-[4-[16-[3,4-dihydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-15,19-dihydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Molecular Formula

C57H96O30

Molecular Weight

1261.4

Exact Mass

1260.598642

SMILES

CC1C2C(CC3C2(CCC4C3CC(C5C4(CC(C(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)O)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)OC

InChIKey

VJFMEKSHTFKNOP-UHFFFAOYSA-N

InChI

InChI=1S/C57H96O30/c1-20(18-77-50-44(73)40(69)37(66)31(14-58)80-50)6-9-57(76-5)21(2)35-30(87-57)11-24-22-10-26(62)25-12-29(27(63)13-56(25,4)23(22)7-8-55(24,35)3)79-52-46(75)42(71)47(34(17-61)83-52)84-54-49(86-53-45(74)41(70)38(67)32(15-59)81-53)48(39(68)33(16-60)82-54)85-51-43(72)36(65)28(64)19-78-51/h20-54,58-75H,6-19H2,1-5H3