Glycyrrhizicaciddipotassiumsalt,hydrate - 10mM in DMSO , CAS No.68797-35-3

CAS: 68797-35-3 Cat. No.: G425511 Molecular Weight: 899.12(as Anhydrous) EC Number: 272-296-1 PubChem CID: 656852

GRADE & PURITY 10mM in DMSO

Synonyms

Dipotassium glycyrrhizinate|Glycyrrhizinate dipotassium|Dipotassium glycyrrhizate|68797-35-3|CHEBI:79402|CA2Y0FE3FX|Glycyrrhizic acid dipotassium|Dipotassium glycyrrhizinate (JAN)|DIPOTASSIUM GLYCYRRHIZATE (MART.)|UNII-CA2Y0FE3FX|Neubormitin|Neubormitin (

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyms

Dipotassium glycyrrhizinate | Glycyrrhizinate dipotassium | Dipotassium glycyrrhizate | 68797-35-3 | CHEBI:79402 | CA2Y0FE3FX | Glycyrrhizic acid dipotassium | Dipotassium glycyrrhizinate (JAN) | DIPOTASSIUM GLYCYRRHIZATE (MART.) | UNII-CA2Y0FE3FX | Neubormitin | Neubormitin (

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)[O-])O)O)OC5C(C(C(C(O5)C(=O)[O-])O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C.[K+].[K+]
• IUPAC Name: dipotassium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
• InChIKey: BIVBRWYINDPWKA-VLQRKCJKSA-L
• INCHI: 1S/C42H62O16.2K/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;;/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);;/q;2*+1/p-2/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+;;/m0../s1
• Isomeric SMILES: C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)[O-])O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)[O-])O)O)O)C)(C)C(=O)O.[K+].[K+]
• PubChem CID: 656852
• Molecular Weight: 899.12(as Anhydrous)
• Reaxy-Rn: 7618955

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Terpene glycosides
        • Level5 Triterpene glycosides
          • Level6 Triterpene saponins

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Terpene glycosides
• Intermediate Tree Nodes: Triterpene glycosides
• Direct Parent: Triterpene saponins
• Alternative Parents: Triterpenoids O-glucuronides Disaccharides O-glycosyl compounds Tricarboxylic acids and derivatives Beta hydroxy acids and derivatives Cyclohexenones Pyrans Oxanes Secondary alcohols Carboxylic acid salts Acetals Polyols Oxacyclic compounds Carboxylic acids Organic potassium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Triterpene saponin - Triterpenoid - 1-o-glucuronide - O-glucuronide - Glucuronic acid or derivatives - Glycosyl compound - O-glycosyl compound - Disaccharide - Tricarboxylic acid or derivatives - Cyclohexenone - Beta-hydroxy acid - Pyran - Oxane - Hydroxy acid - Carboxylic acid salt - Secondary alcohol - Ketone - Organoheterocyclic compound - Acetal - Polyol - Organic alkali metal salt - Oxacycle - Carboxylic acid derivative - Carboxylic acid - Organic oxygen compound - Organooxygen compound - Organic salt - Organic potassium salt - Hydrocarbon derivative - Carbonyl group - Organic oxide - Alcohol - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.
• External Descriptors: organic molecular entity

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Mechanisms of Action

Chemical and Physical Properties

• Specific Rotation[α]: 52° (C=1.5,H2O)
• Molecular Weight: 899.100 g/mol
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 5
• Exact Mass: 898.316 Da
• Monoisotopic Mass: 898.316 Da
• Topological Polar Surface Area: 273.000 Ų
• Heavy Atom Count: 60
• Formal Charge: 0
• Complexity: 1720.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 19
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 3

XLogP3

References

1. Yuzhen Hou, Jie Lan, Fan Zhang, Xianggen Wu.  (2020)  Expression profiles and potential corneal epithelial wound healing regulation targets of high-mobility group box 1 in diabetic mice.  EXPERIMENTAL EYE RESEARCH,      [PMID:33227295] [10.1016/j.exer.2020.108364]