Trisodium Glycyrrhizinate Hydrate - ≥80% , CAS No.71277-78-6

CAS: 71277-78-6 Cat. No.: T161877 Peso molecular: 888.89 PubChem CID: 24838409

GRADE & PURITY ≥80%

Synonyms

Q27262938 | Glycyrrhizin Trisodium Salt | TRISODIUM GLYCYRRHIZATE VINYALS | TRISODIUM GLYCYRRHIZINATE [WHO-DD] | Trisodium glycyrrhizinate | DTXSID301021951 | Trisodium glycyrrhizate | .alpha.-D-Glucopyranosiduronic acid, (3.beta.,20.beta.)-20-carboxy-11-

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Q27262938 | Glycyrrhizin Trisodium Salt | TRISODIUM GLYCYRRHIZATE VINYALS | TRISODIUM GLYCYRRHIZINATE [WHO-DD] | Trisodium glycyrrhizinate | DTXSID301021951 | Trisodium glycyrrhizate | .alpha.-D-Glucopyranosiduronic acid, (3.beta., 20.beta.)-20-carboxy-11-

Especificaciones y pureza

≥80%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥80%

Nombres e identificadores

• Pubchem Sid: 488200701
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488200701
• Sonrisas canónicas: 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.[Na+].[Na+].[Na+]
• IUPAC Name: trisodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxylato-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: CCXAYLQLOLXXKE-DWJAGBRCSA-K
• INCHI: 1S/C42H62O16.3Na/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;3*+1/p-3/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+;;;/m0.../s1
• Isómeros 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-].[Na+].[Na+].[Na+]
• RTECS: LZ6500500
• PubChem CID: 24838409
• Peso molecular: 888.89
• Reaxy-Rn: 7460386

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Fatty Acyls
      • Subclass Fatty acyl glycosides

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Fatty Acyls
• Subclass: Fatty acyl glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sophorolipids
• Alternative Parents: Triterpene saponins Triterpenoids Fatty acyl glycosides of mono- and disaccharides O-glucuronides Alkyl glycosides Tricarboxylic acids and derivatives Cyclohexenones Beta hydroxy acids and derivatives Pyrans Oxanes Monosaccharides Enones Acryloyl compounds Secondary alcohols Carboxylic acid salts Polyols Oxacyclic compounds Carboxylic acids Organic sodium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Sophorolipid - Triterpene saponin - Triterpene glycoside - Triterpenoid - Fatty acyl glycoside of mono- or disaccharide - O-glucuronide - 1-o-glucuronide - Glucuronic acid or derivatives - Alkyl glycoside - Tricarboxylic acid or derivatives - Cyclohexenone - Beta-hydroxy acid - Pyran - Oxane - Monosaccharide - Hydroxy acid - Alpha,beta-unsaturated ketone - Enone - Acryloyl-group - Secondary alcohol - Ketone - Carboxylic acid salt - Oxacycle - Organic alkali metal salt - Organoheterocyclic compound - Polyol - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic sodium salt - Organic salt - Organooxygen compound - Alcohol - Aliphatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as sophorolipids. These are glycolipids containing a sophorose moiety linked glycosidically to the hydroxyl group of a 17-hydroxy-C18 saturated fatty acid. The carboxyl group of the fatty acid can be linked to the 4'-hydroxyl of the second glucose to form a lactone.
• External Descriptors: Not available

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

Propiedades químicas y físicas

• Rotación específica [α]: 63° (C=1.5,H2O)
• Peso molecular: 888.900 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 4
• Exact Mass: 888.35 Da
• Monoisotopic Mass: 888.35 Da
• Topological Polar Surface Area: 276.000 Ų
• Heavy Atom Count: 61
• Formal Charge: 0
• Complexity: 1710.000
• 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: 4

XLogP3