Grosvenorine - ≥98% , CAS No.156980-60-8

CAS: 156980-60-8 Cat. No.: G664358 PubChem CID: 101568804

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: CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)C)O)O)OC5C(C(C(C(O5)CO)O)O)O)C6=CC=C(C=C6)O)O)O)O
• IUPAC Name: 7-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
• InChIKey: FFGGWIVHOGEVSP-NWQOLJAQSA-N
• INCHI: 1S/C33H40O19/c1-10-19(37)23(41)26(44)31(46-10)51-29-22(40)18-15(36)7-14(8-16(18)49-28(29)12-3-5-13(35)6-4-12)48-33-30(25(43)20(38)11(2)47-33)52-32-27(45)24(42)21(39)17(9-34)50-32/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21+,23+,24-,25+,26+,27+,30+,31-,32-,33-/m0/s1
• Isómeros SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC=C(C=C6)O)O)O)O
• PubChem CID: 101568804
• Términos de entrada MeSH: grosvenorine

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Flavonoids
• Subclass: Flavonoid glycosides
• Intermediate Tree Nodes: Flavonoid O-glycosides
• Direct Parent: Flavonoid-7-O-glycosides
• Alternative Parents: Flavonoid-3-O-glycosides 4'-hydroxyflavonoids 5-hydroxyflavonoids Flavones Phenolic glycosides Chromones Disaccharides O-glycosyl compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Pyranones and derivatives Benzene and substituted derivatives Oxanes Vinylogous acids Heteroaromatic compounds Secondary alcohols Oxacyclic compounds Acetals Polyols Organic oxides Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Flavonoid-3-o-glycoside - Flavonoid-7-o-glycoside - Hydroxyflavonoid - 4'-hydroxyflavonoid - 5-hydroxyflavonoid - Flavone - Phenolic glycoside - Chromone - Disaccharide - O-glycosyl compound - Glycosyl compound - 1-benzopyran - Benzopyran - Phenol - Pyranone - 1-hydroxy-2-unsubstituted benzenoid - 1-hydroxy-4-unsubstituted benzenoid - Pyran - Benzenoid - Monocyclic benzene moiety - Oxane - Heteroaromatic compound - Vinylogous acid - Secondary alcohol - Organoheterocyclic compound - Oxacycle - Acetal - Polyol - Primary alcohol - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Alcohol - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 740.700 g/mol
• XLogP3: -1.700
• Hydrogen Bond Donor Count: 11
• Hydrogen Bond Acceptor Count: 19
• Rotatable Bond Count: 8
• Exact Mass: 740.216 Da
• Monoisotopic Mass: 740.216 Da
• Topological Polar Surface Area: 304.000 Ų
• Heavy Atom Count: 52
• Formal Charge: 0
• Complexity: 1260.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 15
• 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