Aurantinidin , CAS No.25041-66-1

CAS: 25041-66-1 Cat. No.: A1019482 PubChem CID: 441648

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C2=C(C=C3C(=[O+]2)C=C(C(=C3O)O)O)O)O
• IUPAC Name: 2-(4-hydroxyphenyl)chromenylium-3,5,6,7-tetrol
• InChIKey: VGONRPRFJVEJKB-UHFFFAOYSA-O
• INCHI: 1S/C15H10O6/c16-8-3-1-7(2-4-8)15-11(18)5-9-12(21-15)6-10(17)14(20)13(9)19/h1-6H,(H4-,16,17,18,19,20)/p+1
• Isomeric SMILES: C1=CC(=CC=C1C2=C(C=C3C(=[O+]2)C=C(C(=C3O)O)O)O)O
• Alternate CAS: 25041-66-1
• PubChem CID: 441648

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Flavonoids
      • Subclass Hydroxyflavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Flavonoids
• Subclass: Hydroxyflavonoids
• Intermediate Tree Nodes: Not available
• Direct Parent: 7-hydroxyflavonoids
• Alternative Parents: 6-hydroxyflavonoids 5-hydroxyflavonoids 4'-hydroxyflavonoids 3-hydroxyflavonoids Anthocyanidins 1-benzopyrans 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Heteroaromatic compounds Polyols Oxacyclic compounds Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-hydroxyflavonoid - 4'-hydroxyflavonoid - 5-hydroxyflavonoid - 6-hydroxyflavonoid - 7-hydroxyflavonoid - Anthocyanidin - 1-benzopyran - Benzopyran - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Oxacycle - Organoheterocyclic compound - Polyol - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 7-hydroxyflavonoids. These are flavonoids that bear one hydroxyl group at the C-7 position of the flavonoid skeleton.
• External Descriptors: Anthocyanidins

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: 287.240 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 287.056 Da
• Monoisotopic Mass: 287.056 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 1
• Complexity: 356.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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

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