Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)-4-[5-[[5-(arabinosyloxy)-3-hydroxy-6-methyl-1-oxooctyl]oxy]-3-hydroxy-6-methyl-1-oxooctyl]-fucosyl] ester

Structural Information

Molecular Formula

C₉₃H₁₅₀O₄₇

SMILES

CCC(C)C(CC(CC(=O)OC(CC(CC(=O)OC1C(OC(C(C1O)OC2C(C(C(C(O2)C)OC3C(C(C(CO3)O)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)OC(=O)C56CCC(CC5C7=CCC8C9(CCC(C(C9CCC8(C7(CC6O)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)O)C(C)CC)O)OC1C(C(C(O1)CO)O)O

InChI

InChI=1S/C93H150O47/c1-13-35(3)45(127-54(103)25-40(99)24-46(36(4)14-2)128-81-65(114)60(109)49(31-96)129-81)23-39(98)26-55(104)133-71-37(5)126-85(76(68(71)117)138-84-70(119)74(136-82-66(115)61(110)58(107)47(29-94)130-82)72(38(6)125-84)134-79-63(112)56(105)43(100)32-123-79)140-87(122)93-22-21-88(7,8)27-42(93)41-15-16-51-89(9)19-18-53(90(10,34-97)50(89)17-20-91(51,11)92(41,12)28-52(93)102)132-86-77(139-83-67(116)62(111)59(108)48(30-95)131-83)73(69(118)75(137-86)78(120)121)135-80-64(113)57(106)44(101)33-124-80/h15,34-40,42-53,56-77,79-86,94-96,98-102,105-119H,13-14,16-33H2,1-12H3,(H,120,121)

InChIKey

VHWBCTPATPAFAX-UHFFFAOYSA-N

Compound name

6-[[8a-[5-[5-[5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoyl]oxy-4-hydroxy-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-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid

Related CIDs

• CID 131751927