Camellianin A , CAS No.109232-77-1

CAS: 109232-77-1 Cat. No.: C1332023 PubChem CID: 5487343

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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: CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3=CC(=CC4=C3C(=O)C=C(O4)C5=CC=C(C=C5)O)O)COC(=O)C)O)O)O
• IUPAC Name: [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[7-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-5-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
• InChIKey: RHJULGLSOARXMO-YXRGHUGASA-N
• INCHI: 1S/C29H32O15/c1-11-22(34)23(35)25(37)28(40-11)44-27-20(10-39-12(2)30)43-29(26(38)24(27)36)42-19-8-15(32)7-18-21(19)16(33)9-17(41-18)13-3-5-14(31)6-4-13/h3-9,11,20,22-29,31-32,34-38H,10H2,1-2H3/t11-,20+,22-,23+,24+,25+,26+,27+,28-,29+/m0/s1
• Isomeric SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC3=CC(=CC4=C3C(=O)C=C(O4)C5=CC=C(C=C5)O)O)COC(=O)C)O)O)O
• Alternate CAS: 109232-77-1
• PubChem CID: 5487343
• MeSH Entry Terms: camellianin A

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Flavonoids
      • Subclass Flavonoid glycosides

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Flavonoids
• Subclass: Flavonoid glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Flavonoid O-glycosides
• Alternative Parents: 7-hydroxyflavonoids Flavones 4'-hydroxyflavonoids Phenolic glycosides Chromones Disaccharides O-glycosyl compounds Pyranones and derivatives 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Oxanes Heteroaromatic compounds Vinylogous esters Secondary alcohols Carboxylic acid esters Acetals Polyols Oxacyclic compounds Monocarboxylic acids and derivatives Carbonyl compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Flavonoid-5-o-glycoside - Flavonoid o-glycoside - 4'-hydroxyflavonoid - 7-hydroxyflavonoid - Flavone - Hydroxyflavonoid - Phenolic glycoside - Chromone - Disaccharide - Glycosyl compound - O-glycosyl compound - Benzopyran - 1-benzopyran - 1-hydroxy-2-unsubstituted benzenoid - Pyranone - Phenol - Monocyclic benzene moiety - Benzenoid - Pyran - Oxane - Heteroaromatic compound - Vinylogous ester - Carboxylic acid ester - Secondary alcohol - Polyol - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Acetal - Oxacycle - Organoheterocyclic compound - Hydrocarbon derivative - Carbonyl group - Alcohol - Organooxygen compound - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as flavonoid o-glycosides. These are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.
• 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: 620.600 g/mol
• XLogP3: -0.800
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 8
• Exact Mass: 620.174 Da
• Monoisotopic Mass: 620.174 Da
• Topological Polar Surface Area: 231.000 Ų
• Heavy Atom Count: 44
• Formal Charge: 0
• Complexity: 1050.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• 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