Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester

Structural Information

Molecular Formula

C₈₁H₁₂₆O₄₄

SMILES

CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)O)OC4CCC5(C(C4(C)C=O)CCC6(C5CC=C7C6(CC(C8(C7CC(CC8)(C)C)C(=O)OC9C(C(C(C(O9)C)OC(=O)C)OC1C(C(C(C(O1)COC(=O)C)O)O)O)OC1C(C(C(C(O1)C)OC1C(C(C(CO1)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)C)C)C)C(=O)O)O)O)O)O

InChI

InChI=1S/C81H126O44/c1-27-42(89)47(94)52(99)68(110-27)119-60-56(103)62(66(105)106)121-74(64(60)123-70-54(101)49(96)45(92)36(23-83)115-70)117-41-15-16-77(8)38(78(41,9)26-84)14-17-79(10)39(77)13-12-32-33-20-76(6,7)18-19-81(33,40(88)21-80(32,79)11)75(107)125-73-65(63(59(29(3)112-73)113-31(5)86)122-71-55(102)50(97)46(93)37(116-71)25-108-30(4)85)124-72-57(104)61(120-69-53(100)48(95)44(91)35(22-82)114-69)58(28(2)111-72)118-67-51(98)43(90)34(87)24-109-67/h12,26-29,33-65,67-74,82-83,87-104H,13-25H2,1-11H3,(H,105,106)

InChIKey

VKCJVAKTFKLQPX-UHFFFAOYSA-N

Compound name

6-[[8a-[5-acetyloxy-4-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-[3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylic acid

Related CIDs

• CID 131752110