Carboxyatractyloside
[CAS# 35988-42-2]

Identification

• Name: Carboxyatractyloside
• Synonyms: Dipotassium Dihydrogen 15Alpha-Hydroxy-2Beta-((2-O-Isovaleryl-3,4-Di-O-Sulphonato-Beta-D-Glucopyranosyl)Oxy)Kaur-16-Ene-18,19-Dioate; Gummiferin
• Molecular Formula: C₃₁H₄₄K₂O₁₈S₂
• Molecular Weight: 846.99
• CAS Registry Number: 35988-42-2
• EINECS: 251-444-9
• SMILES: [C@]35(C2[C@]1([C@H](O)C([C@@H](C1)CC2)=C)CCC3C(CC(OC4OC(C(O[S](=O)(=O)O)C(O[S](=O)(=O)O)C4OC(=O)CC(C)C)CO)C5)(C([O-])=O)C([O-])=O)C.[K+].[K+]
• InChI: 1S/C31H46O18S2.2K/c1-14(2)9-21(33)47-24-23(49-51(42,43)44)22(48-50(39,40)41)18(13-32)46-26(24)45-17-11-29(4)19-6-5-16-10-30(19,25(34)15(16)3)8-7-20(29)31(12-17,27(35)36)28(37)38;;/h14,16-20,22-26,32,34H,3,5-13H2,1-2,4H3,(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2/t16-,17?,18?,19?,20?,22?,23?,24?,25-,26?,29-,30+;;/m1../s1
• InChIKey: FPJGZZYAZUKPAD-NBKMCPERSA-L