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

CAS: 7228-78-6 Cat. No.: O135889 Molecular Weight: 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

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-

Specifications & Purity

≥90%(HPLC)

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥90%(HPLC)

Names and Identifiers

• Canonical Smiles: 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
• Isomeric 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 Germany: 1
• Molecular Weight: 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
    • Class Flavonoids
      • Subclass Flavonoid glycosides
        • Level5 Flavonoid O-glycosides
          • Level6 Anthocyanins
            • Level7 Anthocyanidin-3-O-glycosides

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: 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
• Description: 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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Flash Point(°F): 51.8 °F
• Flash Point(°C): 11 °C
• Molecular Weight: 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

References

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]