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Details

Stereochemistry ABSOLUTE
Molecular Formula C31H44O18S2.2K
Molecular Weight 846.997
Optical Activity UNSPECIFIED
Defined Stereocenters 12 / 12
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of Carboxyatractyloside dipotassium

SMILES

[K+].[K+].[H][C@@]5(O[C@H]1C[C@@]2(C)[C@]3([H])CC[C@@H]4C[C@@]3(CC[C@]2([H])C(C1)(C(O)=O)C(O)=O)[C@@H](O)C4=C)O[C@H](CO)[C@@H](OS([O-])(=O)=O)[C@H](OS([O-])(=O)=O)[C@H]5OC(=O)CC(C)C

InChI

InChIKey=FPJGZZYAZUKPAD-WWJHHVHBSA-L
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

HIDE SMILES / InChI

Approval Year