Oenin Chloride - ≥90%(HPLC) , CAS No.7228-78-6

CAS: 7228-78-6 Cat. No.: O135889 Fórmula: C₂₃H₂₅ClO₁₂ Peso molecular: 528.89

GRADE & PURITY ≥90%(HPLC)

Synonyms

EINECS 230-631-9 | Malvidin-3-glucoside (chloride) | MFCD00185576 | Malvidine-3-glucoside | MALVINIDIN 3-GLUCOSIDE | (2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;chloride | MS-

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Sinónimos

EINECS 230-631-9 | Malvidin-3-glucoside (chloride) | MFCD00185576 | Malvidine-3-glucoside | MALVINIDIN 3-GLUCOSIDE | (2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;chloride | MS-

Especificaciones y pureza

≥90%(HPLC)

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C,Argon charged

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥90%(HPLC)

Nombres e identificadores

• Pubchem Sid: 528772642
• Sonrisas canónicas: COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O.[Cl-]
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;chloride
• InChIKey: YDIKCZBMBPOGFT-DIONPBRTSA-N
• INCHI: 1S/C23H24O12.ClH/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23;/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27);1H/t17-,19-,20+,21-,23-;/m1./s1
• Isómeros SMILES: COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O.[Cl-]
• WGK Alemania: 1
• Peso molecular: 528.89
• Reaxy-Rn: 35772687
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=35772687&ln=

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'-O-methylated flavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Anthocyanidins Hexoses O-glycosyl compounds 1-benzopyrans Dimethoxybenzenes Methoxyphenols Anisoles Phenoxy compounds 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids Oxanes Heteroaromatic compounds Secondary alcohols Acetals Oxacyclic compounds Polyols Hydrocarbon derivatives Organic chloride salts Organic zwitterions Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Anthocyanidin-3-o-glycoside - Flavonoid-3-o-glycoside - 3p-methoxyflavonoid-skeleton - Hydroxyflavonoid - 4'-hydroxyflavonoid - 5-hydroxyflavonoid - 7-hydroxyflavonoid - Anthocyanidin - Hexose monosaccharide - O-glycosyl compound - Glycosyl compound - M-dimethoxybenzene - Benzopyran - 1-benzopyran - Methoxyphenol - Dimethoxybenzene - Anisole - Methoxybenzene - Phenoxy compound - Phenol ether - 1-hydroxy-2-unsubstituted benzenoid - 1-hydroxy-4-unsubstituted benzenoid - Phenol - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Oxane - Monosaccharide - Heteroaromatic compound - Secondary alcohol - Ether - Organoheterocyclic compound - Acetal - Polyol - Oxacycle - Primary alcohol - Organic zwitterion - Hydrocarbon derivative - Organic oxygen compound - Organic salt - Organic chloride salt - Alcohol - Organooxygen compound - 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: Not available

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

• Sensibilidad: Moisture sensitive
• Punto de inflamación (°F): 51.8 °F
• Punto de inflamación (°C): 11 °C
• Peso molecular: 528.900 g/mol
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 6
• Exact Mass: 528.103 Da
• Monoisotopic Mass: 528.103 Da
• Topological Polar Surface Area: 180.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 669.000
• 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: 2

XLogP3

Referencias

1. Caiyun Liu, Siye Gao, Jialin Ma, Yongliang Lu, Mario Prejanò, Yunkui Li.  (2024)  Real-time monitoring of chromatic and phenolic dynamics of vinification employing UV-Vis spectroscopy, Python and chemometrics.  JOURNAL OF FOOD COMPOSITION AND ANALYSIS,      [PMID:] [10.1016/j.jfca.2024.106359]