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

Structural Information

Molecular Formula

C₇₇H₁₂₀O₄₁

SMILES

CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)C)OC4C(C(C(CO4)O)OC5C(C(CO5)(CO)O)O)O)O)O)OC(=O)C67CCC(CC6C8=CCC9C1(CCC(C(C1CCC9(C8(CC7O)C)C)(C)C=O)OC1C(C(C(C(O1)C(=O)O)O)OC1C(C(C(CO1)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)(C)C)C)OC(=O)C)O)O)O

InChI

InChI=1S/C77H120O41/c1-27-40(85)43(88)47(92)64(105-27)115-57-53(108-30(4)81)29(3)107-67(59(57)117-65-49(94)45(90)52(28(2)106-65)111-63-51(96)54(34(83)23-103-63)112-69-60(97)76(101,25-80)26-104-69)118-70(100)77-18-17-71(5,6)19-32(77)31-11-12-37-72(7)15-14-39(73(8,24-79)36(72)13-16-74(37,9)75(31,10)20-38(77)84)110-68-58(116-66-48(93)44(89)42(87)35(21-78)109-66)55(50(95)56(114-68)61(98)99)113-62-46(91)41(86)33(82)22-102-62/h11,24,27-29,32-60,62-69,78,80,82-97,101H,12-23,25-26H2,1-10H3,(H,98,99)

InChIKey

YTBXKIYTVBAGKK-UHFFFAOYSA-N

Compound name

6-[[8a-[5-acetyloxy-3-[5-[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-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-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid

Related CIDs

• CID 131751936