CAS Registry Number®
CAS Name
19-Norkaur-16-en-18-oic acid, 15-hydroxy-2-[[2-O-(3-methyl-1-oxobutyl)-3,4-di-O-sulfo-β-D-glucopyranosyl]oxy]-, potassium salt (1:2), (2β,15α)-
Molecular Formula
C30H46O16S2.2K
Other Names and Identifiers
InChI
InChI=1S/C30H46O16S2.2K/c1-14(2)9-22(32)44-25-24(46-48(39,40)41)23(45-47(36,37)38)20(13-31)43-28(25)42-17-10-18(27(34)35)19-7-8-30-11-16(15(3)26(30)33)5-6-21(30)29(19,4)12-17;;/h14,16-21,23-26,28,31,33H,3,5-13H2,1-2,4H3,(H,34,35)(H,36,37,38)(H,39,40,41);;/t16-,17-,18?,19-,20-,21+,23-,24+,25-,26+,28-,29-,30-;;/m1../s1
InChIKey
InChIKey=NGDIKNWBAWZRRJ-LNCQVOIYSA-N
SMILES
O[C@@H]1[C@]23[C@]([C@@]4(C)[C@](CC2)(C(C(O)=O)C[C@@H](O[C@H]5[C@H](OC(CC(C)C)=O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H](CO)O5)C4)[H])(CC[C@](C3)(C1=C)[H])[H].[K]
Canonical SMILES
[K].O=C(O)C1CC(OC2OC(CO)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C2OC(=O)CC(C)C)CC3(C)C1CCC45CC(C(=C)C4O)CCC35
Other Names for this Substance
- 19-Norkaur-16-en-18-oic acid, 15-hydroxy-2-[[2-O-(3-methyl-1-oxobutyl)-3,4-di-O-sulfo-β-D-glucopyranosyl]oxy]-, potassium salt (1:2), (2β,15α)-
- 19-Norkaur-16-en-18-oic acid, 15-hydroxy-2-[[2-O-(3-methyl-1-oxobutyl)-3,4-di-O-sulfo-β-D-glucopyranosyl]oxy]-, dipotassium salt, (2β,15α)-
- Atractylocide potassium salt
