3-O-rutinósidos de cianidina - norma analítica , CAS No.18719-76-1

CAS: 18719-76-1 Cat. No.: C135322 Peso molecular: 630.98 Número EC: 242-528-6

GRADE & PURITY Analytical standard

Synonyms

Cloruro de keracianina|KERACIANINA|Antirrinina|18719-76-1|Sambucina|Prunicanina|Crianinosido|Cloruro de 3-O-rutinosido de cianidina|3rutinosido de cianidina|Keracyaninum|Keraciannai|Keracyanina|Meralop|3rhamnoglucósido de cianidina|Rutinosil-3-cianidina|3

Storage

Conservar a -20°C

Shipped In

Hielera + almohadillas de hielo

Descripción general

Una antocianina polifenólica.

Specifications

Sinónimos

Cloruro de keracianina | KERACIANINA | Antirrinina | 18719-76-1 | Sambucina | Prunicanina | Crianinosido | Cloruro de 3-O-rutinosido de cianidina | 3rutinosido de cianidina | Keracyaninum | Keraciannai | Keracyanina | Meralop | 3rhamnoglucósido de cianidina | Rutinosil-3-cianidina | 3

Especificaciones y pureza

norma analítica

Condiciones de almacenamiento de almacenamiento

Conservar a -20°C

Enviado en

Hielera + almohadillas de hielo

Grado

Analytical standard

Nombres e identificadores

• Sonrisas canónicas: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O)O.[Cl-]
• IUPAC Name: (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol;chloride
• InChIKey: ADZHXBNWNZIHIX-XYGAWYNKSA-N
• INCHI: 1S/C27H30O15.ClH/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10;/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31);1H/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+;/m0./s1
• Isómeros SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O)O.[Cl-]
• CAS alternativo: 28338-59-2
• Peso molecular: 630.98

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Flavonoids
      • Subclass Flavonoid glycosides
        • Level5 Flavonoid O-glycosides
          • Level6 Anthocyanins
            • Level7 Anthocyanidin-3-O-glycosides

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Flavonoids
• Subclass: Flavonoid glycosides
• Intermediate Tree Nodes: Flavonoid O-glycosides - Anthocyanins
• Direct Parent: Anthocyanidin-3-O-glycosides
• Alternative Parents: Flavonoid-3-O-glycosides 3'-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Anthocyanidins Disaccharides O-glycosyl compounds 1-benzopyrans Catechols 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Oxanes Heteroaromatic compounds Secondary alcohols Acetals Oxacyclic compounds Polyols Organic chloride salts Organic zwitterions Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Anthocyanidin-3-o-glycoside - Flavonoid-3-o-glycoside - Hydroxyflavonoid - 7-hydroxyflavonoid - 5-hydroxyflavonoid - 4'-hydroxyflavonoid - 3'-hydroxyflavonoid - Anthocyanidin - Disaccharide - Glycosyl compound - O-glycosyl compound - Benzopyran - 1-benzopyran - Catechol - Phenol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Oxane - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Secondary alcohol - Polyol - Acetal - Organoheterocyclic compound - Oxacycle - Organic oxygen compound - Organooxygen compound - Alcohol - Organic zwitterion - Organic salt - Organic chloride salt - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as anthocyanidin-3-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position.
• External Descriptors: Anthocyanidins and anthocyanins

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in water, and alcohol.
• Peso molecular: 631.000 g/mol
• Hydrogen Bond Donor Count: 10
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 6
• Exact Mass: 630.135 Da
• Monoisotopic Mass: 630.135 Da
• Topological Polar Surface Area: 240.000 Ų
• Heavy Atom Count: 43
• Formal Charge: 0
• Complexity: 882.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• 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: 2

XLogP3

Referencias

1. Jun Wang, Bocheng Wei, Jing Xu, Han Jiang, Yifei Xu, Chuyan Wang.  (2024)  Influence of lactic acid fermentation on the phenolic profile, antioxidant activities, and volatile compounds of black chokeberry (Aronia melanocarpa) juice.  JOURNAL OF FOOD SCIENCE,  89  (2): (834-850).  [PMID:38167751] [10.1111/1750-3841.16899]