Homomangiferin , CAS No.21794-66-1

CAS: 21794-66-1 Cat. No.: H970118 PubChem CID: 5491388

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Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Names and Identifiers

• Canonical Smiles: COC1=C(C(=C2C(=C1)OC3=CC(=C(C=C3C2=O)O)O)O)C4C(C(C(C(O4)CO)O)O)O
• IUPAC Name: 1,6,7-trihydroxy-3-methoxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one
• InChIKey: HDPSXKXQSOVYLL-PQSJUMPYSA-N
• INCHI: 1S/C20H20O11/c1-29-10-4-11-13(15(24)6-2-7(22)8(23)3-9(6)30-11)17(26)14(10)20-19(28)18(27)16(25)12(5-21)31-20/h2-4,12,16,18-23,25-28H,5H2,1H3/t12-,16-,18+,19-,20+/m1/s1
• Isomeric SMILES: COC1=C(C(=C2C(=C1)OC3=CC(=C(C=C3C2=O)O)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
• Alternate CAS: 21794-66-1
• PubChem CID: 5491388
• MeSH Entry Terms: homomangiferin

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrans
      • Subclass 1-benzopyrans
        • Level5 Dibenzopyrans
          • Level6 Xanthenes
            • Level7 Xanthones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Dibenzopyrans - Xanthenes
• Direct Parent: Xanthones
• Alternative Parents: Phenolic glycosides Hexoses C-glycosyl compounds Chromones Anisoles 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Pyranones and derivatives Oxanes Vinylogous acids Heteroaromatic compounds Secondary alcohols Polyols Oxacyclic compounds Dialkyl ethers Organic oxides Hydrocarbon derivatives Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthone - Phenolic glycoside - Hexose monosaccharide - Glycosyl compound - Chromone - C-glycosyl compound - Phenol ether - Anisole - 1-hydroxy-2-unsubstituted benzenoid - Pyranone - 1-hydroxy-4-unsubstituted benzenoid - Phenol - Alkyl aryl ether - Oxane - Benzenoid - Pyran - Monosaccharide - Heteroaromatic compound - Vinylogous acid - Secondary alcohol - Oxacycle - Dialkyl ether - Ether - Polyol - Organic oxygen compound - Alcohol - Hydrocarbon derivative - Organic oxide - Primary alcohol - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.
• 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: 436.400 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 3
• Exact Mass: 436.101 Da
• Monoisotopic Mass: 436.101 Da
• Topological Polar Surface Area: 186.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 661.000
• 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: 1