(+)-catechin 7-O-beta-D-xyloside - ≥98% , CAS No.42830-48-8

CAS: 42830-48-8 Cat. No.: C1297017 PubChem CID: 271601

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1C(C(OC2=CC(=CC(=C21)O)OC3C(C(C(CO3)O)O)O)C4=CC(=C(C=C4)O)O)O
• IUPAC Name: 2-[[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]oxane-3,4,5-triol
• InChIKey: UQKKDJWFQBNZBJ-UHFFFAOYSA-N
• INCHI: 1S/C20H22O10/c21-11-2-1-8(3-13(11)23)19-14(24)6-10-12(22)4-9(5-16(10)30-19)29-20-18(27)17(26)15(25)7-28-20/h1-5,14-15,17-27H,6-7H2
• Isomeric SMILES: C1C(C(OC2=CC(=CC(=C21)O)OC3C(C(C(CO3)O)O)O)C4=CC(=C(C=C4)O)O)O
• Alternate CAS: 42830-48-8
• PubChem CID: 271601
• NSC Number: 115491

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Flavonoids
      • Subclass Flavonoid glycosides
        • Level5 Flavonoid O-glycosides
          • Level6 Flavonoid-7-O-glycosides

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Flavonoids
• Subclass: Flavonoid glycosides
• Intermediate Tree Nodes: Flavonoid O-glycosides
• Direct Parent: Flavonoid-7-O-glycosides
• Alternative Parents: Catechins 3'-hydroxyflavonoids 3-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids Phenolic glycosides O-glycosyl compounds 1-benzopyrans Pentoses Catechols Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Oxanes Secondary alcohols Oxacyclic compounds Acetals Polyols Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Flavonoid-7-o-glycoside - Catechin - 3'-hydroxyflavonoid - 3-hydroxyflavonoid - 4'-hydroxyflavonoid - 5-hydroxyflavonoid - Flavan-3-ol - Hydroxyflavonoid - Flavan - Phenolic glycoside - Glycosyl compound - O-glycosyl compound - Chromane - Benzopyran - 1-benzopyran - Pentose monosaccharide - Catechol - Phenol - Alkyl aryl ether - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Oxane - Monosaccharide - Monocyclic benzene moiety - Benzenoid - Secondary alcohol - Polyol - Acetal - Oxacycle - Ether - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Alcohol - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.
• 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

Chemical and Physical Properties

• Molecular Weight: 422.400 g/mol
• XLogP3: -1.400
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 3
• Exact Mass: 422.121 Da
• Monoisotopic Mass: 422.121 Da
• Topological Polar Surface Area: 169.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 578.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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