Met007343: Tuberoside A (Ullucus tuberosus)

Metabolite Information

Name

Tuberoside A (Ullucus tuberosus)

IUPAC Name

6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

Molecular Formula

C48H76O19

Molecular Weight

957.1

Exact Mass

956.4980802

SMILES

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C

InChIKey

VQIUANBMNYRFDG-UHFFFAOYSA-N

InChI

InChI=1S/C48H76O19/c1-43(2)14-16-48(42(61)67-40-34(57)31(54)29(52)24(20-50)63-40)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-35(58)32(55)36(37(66-41)38(59)60)65-39-33(56)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-58H,9-20H2,1-7H3,(H,59,60)