Cannabiscitrin , CAS No.520-14-9

CAS: 520-14-9 Cat. No.: C978034 PubChem CID: 5486615

Storage

Room temperature

Especificações

Condições de armazenamento de armazenamento

Room temperature

Nomes e identificadores

Sorrisos canónicos

C1=C(C=C(C(=C1O)O)OC2C(C(C(C(O2)CO)O)O)O)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)O

IUPAC Name

2-[3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,5,7-trihydroxychromen-4-one

InChIKey

ZJYAVUPWMNHHEU-GFOOFYSOSA-N

INCHI

1S/C21H20O13/c22-5-12-15(27)17(29)19(31)21(34-12)33-11-2-6(1-9(25)14(11)26)20-18(30)16(28)13-8(24)3-7(23)4-10(13)32-20/h1-4,12,15,17,19,21-27,29-31H,5H2/t12-,15-,17+,19-,21-/m1/s1

SMILES isoméricas

C1=C(C=C(C(=C1O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)O

CAS alternativo

520-14-9

PubChem CID

5486615

Termos de entrada MeSH

cannabiscitrin

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Flavonoids
      • Subclass Flavonoid glycosides

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Flavonoids
• Subclass: Flavonoid glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Flavonoid O-glycosides
• Alternative Parents: Flavonols 3'-hydroxyflavonoids 3-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Phenolic glycosides Hexoses Chromones O-glycosyl compounds Phenol ethers Catechols Phenoxy compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Pyranones and derivatives Oxanes Vinylogous acids Heteroaromatic compounds Secondary alcohols Oxacyclic compounds Acetals Polyols Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Flavonoid o-glycoside - Flavonoid-3p-o-glycoside - 3-hydroxyflavone - Hydroxyflavonoid - 3'-hydroxyflavonoid - 3-hydroxyflavonoid - 4'-hydroxyflavonoid - 5-hydroxyflavonoid - 7-hydroxyflavonoid - Flavone - Phenolic glycoside - Hexose monosaccharide - Chromone - Glycosyl compound - O-glycosyl compound - 1-benzopyran - Benzopyran - Phenoxy compound - Phenol ether - Catechol - Pyranone - 1-hydroxy-2-unsubstituted benzenoid - 1-hydroxy-4-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Pyran - Oxane - Monosaccharide - Vinylogous acid - Heteroaromatic compound - Secondary alcohol - Organoheterocyclic compound - Acetal - Polyol - Oxacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alcohol - Primary alcohol - Organooxygen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as flavonoid o-glycosides. These are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.
• External Descriptors: beta-D-glucoside - monosaccharide derivative - pentahydroxyflavone - flavonols - myricetin O-glucoside

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

Propriedades químicas e físicas

• Peso molecular: 480.400 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 9
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 4
• Exact Mass: 480.09 Da
• Monoisotopic Mass: 480.09 Da
• Topological Polar Surface Area: 227.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 789.000
• 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

Perguntas frequentes

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 520-14-9. InChIKey ZJYAVUPWMNHHEU-GFOOFYSOSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.