Resivit , CAS No.480-17-1

CAS: 480-17-1 Cat. No.: R927486 PubChem CID: 71629

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1C2C(C(C3=C(C=C(C=C3O2)O)O)O)O)O)O
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,5,7-tetrol
• InChIKey: SBZWTSHAFILOTE-UHFFFAOYSA-N
• INCHI: 1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H
• Isomeric SMILES: C1=CC(=C(C=C1C2C(C(C3=C(C=C(C=C3O2)O)O)O)O)O)O
• Alternate CAS: 27015-21-0
• PubChem CID: 71629
• NSC Number: 84278
• MeSH Entry Terms: 3,3',4,4',5,7-flavanhexanol;3,3',4,4',5,7-hexahydroflavane;5,7,3,4-tetrahydroxyflavan-3',4'-diol;flavanhexanol;leucocyanidin;leucodyanidol;Resivit;Venen Tabs

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Flavonoids
      • Subclass Flavans
        • Level5 Flavan-3-ols
          • Level6 Catechins

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Flavonoids
• Subclass: Flavans
• Intermediate Tree Nodes: Flavan-3-ols
• Direct Parent: Catechins
• Alternative Parents: Leucoanthocyanidins 3'-hydroxyflavonoids 3-hydroxyflavonoids 4'-hydroxyflavonoids 4-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids 1-benzopyrans Catechols 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Benzene and substituted derivatives 1,2-diols Secondary alcohols Oxacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Catechin - Leucoanthocyanidin-skeleton - 3'-hydroxyflavonoid - 3-hydroxyflavonoid - 4'-hydroxyflavonoid - 7-hydroxyflavonoid - Hydroxyflavonoid - 4-hydroxyflavonoid - 5-hydroxyflavonoid - Chromane - Benzopyran - 1-benzopyran - Catechol - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - 1-hydroxy-4-unsubstituted benzenoid - Phenol - Benzenoid - Monocyclic benzene moiety - Secondary alcohol - 1,2-diol - Oxacycle - Organoheterocyclic compound - Polyol - Ether - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as catechins. These are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-tiol.
• External Descriptors: a leucoanthocyanidin

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: 306.270 g/mol
• XLogP3: -0.800
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 306.074 Da
• Monoisotopic Mass: 306.074 Da
• Topological Polar Surface Area: 131.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 392.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1