Curculigoside B - ≥99% , CAS No.143601-09-6

CAS: 143601-09-6 Cat. No.: C1043381 Formule: C₂₁H₂₄O₁₁ Poids moléculaire: 452.4 PubChem CID: 132567

GRADE & PURITY ≥99%

Storage

Room temperature

Specifications

Spécifications et pureté

≥99%

Conditions de stockage de stockage

Room temperature

Pureté

≥99%

Noms et identifiants

Sourires canoniques

COC1=CC=CC(=C1C(=O)OCC2=C(C=CC(=C2)O)OC3C(C(C(C(O3)CO)O)O)O)O

IUPAC Name

[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2-hydroxy-6-methoxybenzoate

InChIKey

DIZYHORWVKHYCQ-PEVLUNPASA-N

INCHI

1S/C21H24O11/c1-29-14-4-2-3-12(24)16(14)20(28)30-9-10-7-11(23)5-6-13(10)31-21-19(27)18(26)17(25)15(8-22)32-21/h2-7,15,17-19,21-27H,8-9H2,1H3/t15-,17-,18+,19-,21-/m1/s1

Isomères SMILES

COC1=CC=CC(=C1C(=O)OCC2=C(C=CC(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O

CAS alternatif

143601-09-6

PubChem CID

132567

Termes d'entrée MeSH

2-beta-D-glucopyranosyloxy-5-hydroxybenzyl-2'-methoxy-6'-hydroxybenzoate;curculigoside B

Poids moléculaire

452.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Glycosyl compounds
          • Level6 Phenolic glycosides

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Glycosyl compounds
• Direct Parent: Phenolic glycosides
• Alternative Parents: Hexoses o-Hydroxybenzoic acid esters O-glycosyl compounds O-methoxybenzoic acids and derivatives Benzyloxycarbonyls Salicylic acid and derivatives Methoxyphenols 4-alkoxyphenols Anisoles Benzoyl derivatives Methoxybenzenes Phenoxy compounds 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Oxanes Vinylogous acids Carboxylic acid esters Secondary alcohols Monocarboxylic acids and derivatives Polyols Acetals Oxacyclic compounds Hydrocarbon derivatives Primary alcohols Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenolic glycoside - Hexose monosaccharide - O-methoxybenzoic acid or derivatives - O-hydroxybenzoic acid ester - O-glycosyl compound - Methoxyphenol - Salicylic acid or derivatives - Benzyloxycarbonyl - Benzoate ester - 4-alkoxyphenol - Benzoic acid or derivatives - Benzoyl - Anisole - Phenoxy compound - Phenol ether - Methoxybenzene - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - 1-hydroxy-4-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Monosaccharide - Oxane - Vinylogous acid - Secondary alcohol - Carboxylic acid ester - Ether - Carboxylic acid derivative - Organoheterocyclic compound - Oxacycle - Acetal - Monocarboxylic acid or derivatives - Polyol - Primary alcohol - Alcohol - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 452.400 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 8
• Exact Mass: 452.132 Da
• Monoisotopic Mass: 452.132 Da
• Topological Polar Surface Area: 175.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 604.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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: 1