Delphinidin 3-β-D-Glucoside - ≥95% , CAS No.6906-38-3

CAS: 6906-38-3 Cat. No.: D136705 Molecular Weight: 500.84 EC Number: 805-222-9

GRADE & PURITY ≥95%

Synonyms

Delphinidin 3-O-beta-D-glucoside chloride | Delphinidin 3-O-beta-D-glucopyranoside | HY-108052 | Delphinidin 3-O-beta-glucopyranoside chloride | Delphinidine 3-monoglucoside | DELPHINIDIN 3-O-GLUCOSIDE CHLORIDE [WHO-DD] | 1-Benzopyrylium, 5,7-dihydroxy-3-

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

Delphinidin 3-O-beta-D-glucoside chloride | Delphinidin 3-O-beta-D-glucopyranoside | HY-108052 | Delphinidin 3-O-beta-glucopyranoside chloride | Delphinidine 3-monoglucoside | DELPHINIDIN 3-O-GLUCOSIDE CHLORIDE [WHO-DD] | 1-Benzopyrylium, 5, 7-dihydroxy-3-

Specifications & Purity

≥95%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 528776514
• Canonical Smiles: C1=C(C=C(C(=C1O)O)O)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-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;chloride
• InChIKey: ZJWIIMLSNZOCBP-BTTVDUMLSA-N
• INCHI: 1S/C21H20O12.ClH/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7;/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27);1H/t15-,17-,18+,19-,21-;/m1./s1
• Isomeric SMILES: C1=C(C=C(C(=C1O)O)O)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: 500.84
• Reaxy-Rn: 26118956
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=26118956&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'-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Anthocyanidins Hexoses O-glycosyl compounds 1-benzopyrans Pyrogallols and derivatives 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Oxanes Benzene and substituted derivatives 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 - Hydroxyflavonoid - 3'-hydroxyflavonoid - 4'-hydroxyflavonoid - 5-hydroxyflavonoid - 7-hydroxyflavonoid - Anthocyanidin - Hexose monosaccharide - Glycosyl compound - O-glycosyl compound - Benzopyran - 1-benzopyran - Pyrogallol derivative - Benzenetriol - 1-hydroxy-2-unsubstituted benzenoid - Phenol - 1-hydroxy-4-unsubstituted benzenoid - Monocyclic benzene moiety - Benzenoid - Monosaccharide - Oxane - Heteroaromatic compound - Secondary alcohol - Organoheterocyclic compound - Acetal - Polyol - Oxacycle - Primary alcohol - Organic zwitterion - Hydrocarbon derivative - Organic salt - Organic oxygen compound - 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

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Flash Point(°F): 51.8 °F
• Flash Point(°C): 11 °C
• Molecular Weight: 500.800 g/mol
• Hydrogen Bond Donor Count: 9
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 4
• Exact Mass: 500.072 Da
• Monoisotopic Mass: 500.072 Da
• Topological Polar Surface Area: 202.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 641.000
• 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. Shuai Zhang, Qin Ma, Lihong Dong, Xuchao Jia, Lei Liu, Fei Huang, Guang Liu, Zhida Sun, Jianwei Chi, Mingwei Zhang, Ruifen Zhang.  (2022)  Phenolic profiles and bioactivities of different milling fractions of rice bran from black rice.  FOOD CHEMISTRY,      [PMID:35042109] [10.1016/j.foodchem.2021.132035]