Rosinidin , CAS No.4092-64-2

CAS: 4092-64-2 Cat. No.: R939569 Molecular Weight: 315.3 PubChem CID: 441777

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC(=C2C=C(C(=[O+]C2=C1)C3=CC(=C(C=C3)O)OC)O)O
• IUPAC Name: 2-(4-hydroxy-3-methoxyphenyl)-7-methoxychromenylium-3,5-diol
• InChIKey: GNONHFYAESLOCB-UHFFFAOYSA-O
• INCHI: 1S/C17H14O6/c1-21-10-6-13(19)11-8-14(20)17(23-15(11)7-10)9-3-4-12(18)16(5-9)22-2/h3-8H,1-2H3,(H2-,18,19,20)/p+1
• Isomeric SMILES: COC1=CC(=C2C=C(C(=[O+]C2=C1)C3=CC(=C(C=C3)O)OC)O)O
• Alternate CAS: 4092-64-2
• PubChem CID: 441777
• Molecular Weight: 315.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Flavonoids
      • Subclass O-methylated flavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Flavonoids
• Subclass: O-methylated flavonoids
• Intermediate Tree Nodes: Not available
• Direct Parent: 7-O-methylated flavonoids
• Alternative Parents: 3'-O-methylated flavonoids 3-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids Anthocyanidins 1-benzopyrans Methoxyphenols Phenoxy compounds Methoxybenzenes Anisoles 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids Heteroaromatic compounds Oxacyclic compounds Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3p-methoxyflavonoid-skeleton - 7-methoxyflavonoid-skeleton - 3-hydroxyflavonoid - 4'-hydroxyflavonoid - 5-hydroxyflavonoid - Hydroxyflavonoid - Anthocyanidin - Benzopyran - Methoxyphenol - 1-benzopyran - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - 1-hydroxy-2-unsubstituted benzenoid - 1-hydroxy-4-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Organoheterocyclic compound - Ether - Oxacycle - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone.
• 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: 315.300 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 315.087 Da
• Monoisotopic Mass: 315.087 Da
• Topological Polar Surface Area: 80.200 Ų
• Heavy Atom Count: 23
• Formal Charge: 1
• Complexity: 391.000
• 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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