Sinensin , CAS No.28189-90-4

CAS: 28189-90-4 Cat. No.: S1295841 PubChem CID: 10456395

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O
• IUPAC Name: (2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
• InChIKey: UDIXYHJHYVDNOG-JUIPTLLLSA-N
• INCHI: 1S/C21H22O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-5-11(24)14-12(6-10)31-20(18(28)16(14)26)8-1-3-9(23)4-2-8/h1-6,13,15,17-25,27-29H,7H2/t13-,15-,17+,18+,19-,20-,21-/m1/s1
• Isomeric SMILES: C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
• PubChem CID: 10456395

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Flavonoids
      • Subclass Flavonoid glycosides
        • Level5 Flavonoid O-glycosides
          • Level6 Flavonoid-7-O-glycosides

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Flavonoids
• Subclass: Flavonoid glycosides
• Intermediate Tree Nodes: Flavonoid O-glycosides
• Direct Parent: Flavonoid-7-O-glycosides
• Alternative Parents: Flavanonols 5-hydroxyflavonoids 3-hydroxyflavonoids 4'-hydroxyflavonoids Fatty acyl glycosides of mono- and disaccharides Phenolic glycosides Alkyl glycosides Hexoses Chromones O-glycosyl compounds Aryl alkyl ketones 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Benzene and substituted derivatives Oxanes Vinylogous acids Secondary alcohols Polyols Oxacyclic compounds Acetals Organic oxides Hydrocarbon derivatives Primary alcohols Aldehydes
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Flavonoid-7-o-glycoside - 3-hydroxyflavonoid - 4'-hydroxyflavonoid - 5-hydroxyflavonoid - Hydroxyflavonoid - Flavanone - Flavanonol - Flavan - Phenolic glycoside - Fatty acyl glycoside - Fatty acyl glycoside of mono- or disaccharide - Alkyl glycoside - Hexose monosaccharide - O-glycosyl compound - Chromone - Glycosyl compound - 1-benzopyran - Benzopyran - Chromane - Aryl alkyl ketone - Aryl ketone - Phenol - Alkyl aryl ether - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Oxane - Monosaccharide - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Vinylogous acid - Ketone - Secondary alcohol - Organoheterocyclic compound - Ether - Acetal - Oxacycle - Polyol - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organooxygen compound - Aldehyde - Alcohol - Primary alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-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: 450.400 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 4
• Exact Mass: 450.116 Da
• Monoisotopic Mass: 450.116 Da
• Topological Polar Surface Area: 186.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 654.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• 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: 1

Frequently Asked Questions

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 28189-90-4. InChIKey UDIXYHJHYVDNOG-JUIPTLLLSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.