Delphinidin 3-arabinoside , CAS No.171370-55-1

CAS: 171370-55-1 Cat. No.: D1252791 PubChem CID: 91810628

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1C(C(C(C(O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C(=C4)O)O)O)O)O)O)O)O.[Cl-]
• IUPAC Name: (2S,3R,4S,5S)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxane-3,4,5-triol;chloride
• InChIKey: BQQCUFJAUJKCKH-GOWHUIJJSA-N
• INCHI: 1S/C20H18O11.ClH/c21-8-3-10(22)9-5-15(31-20-18(28)17(27)13(25)6-29-20)19(30-14(9)4-8)7-1-11(23)16(26)12(24)2-7;/h1-5,13,17-18,20,25,27-28H,6H2,(H4-,21,22,23,24,26);1H/t13-,17-,18+,20-;/m0./s1
• Isomeric SMILES: C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C(=C4)O)O)O)O)O)O)O)O.[Cl-]
• Alternate CAS: 171370-55-1
• PubChem CID: 91810628

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Flavonoids
      • Subclass Flavonoid glycosides
        • Level5 Flavonoid O-glycosides
          • Level6 Flavonoid-3-O-glycosides

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Flavonoids
• Subclass: Flavonoid glycosides
• Intermediate Tree Nodes: Flavonoid O-glycosides
• Direct Parent: Flavonoid-3-O-glycosides
• Alternative Parents: 3'-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Anthocyanidins O-glycosyl compounds 1-benzopyrans Pyrogallols and derivatives 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Oxanes Monosaccharides Benzene and substituted derivatives Heteroaromatic compounds Secondary alcohols Oxacyclic compounds Polyols Acetals Hydrocarbon derivatives Organic chloride salts Organic zwitterions
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Flavonoid-3-o-glycoside - 3'-hydroxyflavonoid - 4'-hydroxyflavonoid - 5-hydroxyflavonoid - 7-hydroxyflavonoid - Hydroxyflavonoid - Anthocyanidin - Glycosyl compound - O-glycosyl compound - Benzopyran - 1-benzopyran - Benzenetriol - Pyrogallol derivative - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Monosaccharide - Oxane - Heteroaromatic compound - Secondary alcohol - Organoheterocyclic compound - Acetal - Oxacycle - Polyol - 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 flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to 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

• Molecular Weight: 470.800 g/mol
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 3
• Exact Mass: 470.062 Da
• Monoisotopic Mass: 470.062 Da
• Topological Polar Surface Area: 181.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 596.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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

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