Cnidioside B methyl ester - ≥98% , CAS No.158500-59-5

CAS: 158500-59-5 Cat. No.: C1261863 PubChem CID: 45359747

QUALITÉ & PURETÉ ≥98%

Storage

Room temperature

Shipped In

Normal

Spécifications

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

Sourires canoniques

COC1=C2C(=CC(=C1OC3C(C(C(C(O3)CO)O)O)O)CCC(=O)OC)C=CO2

IUPAC Name

methyl 3-[7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]propanoate

InChIKey

AARIHENRSOEJOC-DGQOTAAJSA-N

INCHI

1S/C19H24O10/c1-25-12(21)4-3-9-7-10-5-6-27-16(10)18(26-2)17(9)29-19-15(24)14(23)13(22)11(8-20)28-19/h5-7,11,13-15,19-20,22-24H,3-4,8H2,1-2H3/t11-,13-,14+,15-,19+/m1/s1

Isomères SMILES

COC1=C2C(=CC(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CCC(=O)OC)C=CO2

PubChem CID

45359747

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-glycosyl compounds Benzofurans Anisoles Alkyl aryl ethers Fatty acid esters Oxanes Methyl esters Heteroaromatic compounds Furans Secondary alcohols Acetals Polyols Oxacyclic compounds Monocarboxylic acids and derivatives Carbonyl compounds Hydrocarbon derivatives Organic oxides Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenolic glycoside - Hexose monosaccharide - O-glycosyl compound - Benzofuran - Anisole - Alkyl aryl ether - Fatty acid ester - Fatty acyl - Monosaccharide - Oxane - Benzenoid - Methyl ester - Heteroaromatic compound - Furan - Secondary alcohol - Carboxylic acid ester - Polyol - Organoheterocyclic compound - Carboxylic acid derivative - Ether - Oxacycle - Monocarboxylic acid or derivatives - Acetal - Organic oxide - Alcohol - Primary alcohol - Hydrocarbon derivative - Carbonyl group - Aromatic heteropolycyclic 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: 412.400 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 8
• Exact Mass: 412.137 Da
• Monoisotopic Mass: 412.137 Da
• Topological Polar Surface Area: 148.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 545.000
• 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