(3β,16β,21β,22α)-16-Acetoxy-22,23,28-trihydroxy-21-{[(2E)-2-methyl-2-butenoyl]oxy}olean-12-en-3-yl β-D-glucopyranosiduronic acid

More details:

• Systematic name

  (3beta,16beta,21beta,22alpha)-16-Acetoxy-22,23,28-trihydroxy-21-{[(2E)-2-methyl-2-butenoyl]oxy}olean-12-en-3-yl beta-D-glucopyranosiduronic acid

• SMILES

  O=C(O[C@@H]3C(C)(C)C[C@H]2/C1=C/C[C@H]5[C@](C)([C@]1(C)C[C@H](OC(=O)C)[C@@]2(CO)[C@H]3O)CC[C@H]6[C@]([C@@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)CC[C@]56C)(C)CO)/C(=C/C)C

• Std. InChi

  InChI=1S/C43H66O14/c1-10-21(2)36(53)57-34-33(50)43(20-45)24(17-38(34,4)5)23-11-12-26-39(6)15-14-27(55-37-31(49)29(47)30(48)32(56-37)35(51)52)40(7,19-44)25(39)13-16-41(26,8)42(23,9)18-28(43)54-22(3)46/h10-11,24-34,37,44-45,47-50H,12-20H2,1-9H3,(H,51,52)/b21-10+/t24-,25+,26+,27-,28-,29-,30-,31+,32-,33-,34-,37+,39-,40-,41+,42+,43-/m0/s1

• Std. InChIKey

  TUFFPVGNIUQUNL-ZXKKMYOJSA-N

• Cite this record

  CSID:5293958, http://www.chemspider.com/Chemical-Structure.5293958.html (accessed 20:47, Apr 28, 2024)