Neomangiferin - analytical standard, ≥98% , CAS No.64809-67-2

CAS: 64809-67-2 Cat. No.: N114072 Fórmula: C₂₅H₂₈O₁₆ Peso molecular: 584.48 Número CE: 613-694-0

GRADE & PURITY Analytical standard, ≥98%

Synonyms

A914062 | DTXSID401317610 | Neomangiferin | AS-78360 | CCG-270142 | 9H-Xanthen-9-one, 2-beta-D-glucopyranosyl-7-(beta-D-glucopyranosyloxy)-1,3,6-trihydroxy- | Mangiferin-7-O-beta-glucoside | S3782 | 1,3,6-trihydroxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

A914062 | DTXSID401317610 | Neomangiferin | AS-78360 | CCG-270142 | 9H-Xanthen-9-one, 2-beta-D-glucopyranosyl-7-(beta-D-glucopyranosyloxy)-1,3,6-trihydroxy- | Mangiferin-7-O-beta-glucoside | S3782 | 1,3,6-trihydroxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-

Especificações e pureza

analytical standard, ≥98%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Grau

Analytical standard

Pureza

≥98%

Nomes e identificadores

Sorrisos canónicos

C1=C2C(=CC(=C1OC3C(C(C(C(O3)CO)O)O)O)O)OC4=C(C2=O)C(=C(C(=C4)O)C5C(C(C(C(O5)CO)O)O)O)O

IUPAC Name

1,3,6-trihydroxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one

InChIKey

VUWOVGXVRYBSGI-IRXABLMPSA-N

INCHI

1S/C25H28O16/c26-4-12-17(31)20(34)22(36)24(39-12)14-8(29)3-11-15(19(14)33)16(30)6-1-10(7(28)2-9(6)38-11)40-25-23(37)21(35)18(32)13(5-27)41-25/h1-3,12-13,17-18,20-29,31-37H,4-5H2/t12-,13-,17-,18-,20+,21+,22-,23-,24+,25-/m1/s1

SMILES isoméricas

C1=C2C(=CC(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)OC4=C(C2=O)C(=C(C(=C4)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O

Peso molecular

584.48

Reaxy-Rn

56531776

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=56531776&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Dibenzopyrans - Xanthenes
• Direct Parent: Xanthones
• Alternative Parents: Phenolic glycosides C-glycosyl compounds Chromones O-glycosyl compounds 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Pyranones and derivatives Oxanes Monosaccharides Vinylogous acids Heteroaromatic compounds Secondary alcohols Polyols Oxacyclic compounds Acetals Dialkyl ethers Organic oxides Hydrocarbon derivatives Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenolic glycoside - Xanthone - C-glycosyl compound - Chromone - Glycosyl compound - O-glycosyl compound - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Pyranone - Benzenoid - Pyran - Oxane - Monosaccharide - Heteroaromatic compound - Vinylogous acid - Secondary alcohol - Oxacycle - Polyol - Acetal - Dialkyl ether - Ether - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Alcohol - Organooxygen compound - Primary alcohol - Aromatic heteropolycyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 584.500 g/mol
• XLogP3: -2.200
• Hydrogen Bond Donor Count: 11
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 5
• Exact Mass: 584.138 Da
• Monoisotopic Mass: 584.138 Da
• Topological Polar Surface Area: 277.000 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 924.000
• 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