Rhein-8-O-β-D-glucopyranoside - ≥98% , CAS No.113443-70-2

CAS: 113443-70-2 Cat. No.: R664573 Peso molecular: 484.4 PubChem CID: 54676854

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=C2C(=C1C3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2=O)C(=CC(=C4)C(=O)O)[O-])[O-].[Ca+2]
• IUPAC Name: calcium;3-carboxy-9,10-dioxo-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-1,8-diolate
• InChIKey: XXVBCAMVOFYHJP-WJGQHNSASA-L
• INCHI: 1S/C21H18O11.Ca/c22-5-11-16(26)18(28)19(29)20(32-11)7-1-2-9(23)14-13(7)15(25)8-3-6(21(30)31)4-10(24)12(8)17(14)27;/h1-4,11,16,18-20,22-24,26,28-29H,5H2,(H,30,31);/q;+2/p-2/t11-,16-,18+,19-,20+;/m1./s1
• Isómeros SMILES: C1=CC(=C2C(=C1[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C2=O)C(=CC(=C4)C(=O)O)[O-])[O-].[Ca+2]
• PubChem CID: 54676854
• Peso molecular: 484.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Anthracenes
      • Subclass Anthracenecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Anthracenes
• Subclass: Anthracenecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Anthracenecarboxylic acids
• Alternative Parents: Anthraquinones Phenolic glycosides Naphthalenecarboxylic acids Hexoses C-glycosyl compounds Aryl ketones Phenoxides Oxanes Vinylogous acids Secondary alcohols Oxacyclic compounds Organic calcium salts Monocarboxylic acids and derivatives Polyols Dialkyl ethers Carboxylic acids Organic zwitterions Organic oxides Hydrocarbon derivatives Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Anthracene carboxylic acid - 9,10-anthraquinone - Anthraquinone - Phenolic glycoside - 2-naphthalenecarboxylic acid - 2-naphthalenecarboxylic acid or derivatives - Hexose monosaccharide - Glycosyl compound - C-glycosyl compound - Aryl ketone - Phenoxide - Monosaccharide - Oxane - Vinylogous acid - Ketone - Secondary alcohol - Dialkyl ether - Polyol - Carboxylic acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Oxacycle - Organic calcium salt - Ether - Alcohol - Organooxygen compound - Primary alcohol - Organic zwitterion - Organic salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as anthracenecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an anthracene ring system.
• 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

Propiedades químicas y físicas

• Peso molecular: 484.400 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 3
• Exact Mass: 484.032 Da
• Monoisotopic Mass: 484.032 Da
• Topological Polar Surface Area: 208.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 771.000
• 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

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