cis-Mulberroside A , CAS No.166734-06-1

CAS: 166734-06-1 Cat. No.: C988684 PubChem CID: 46240058

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=C(C=C1OC2C(C(C(C(O2)CO)O)O)O)O)C=CC3=CC(=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)O
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[3-hydroxy-4-[(Z)-2-[3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• InChIKey: HPSWAEGGWLOOKT-GSNCJTLYSA-N
• INCHI: 1S/C26H32O14/c27-9-17-19(31)21(33)23(35)25(39-17)37-14-4-3-12(16(30)8-14)2-1-11-5-13(29)7-15(6-11)38-26-24(36)22(34)20(32)18(10-28)40-26/h1-8,17-36H,9-10H2/b2-1-/t17-,18-,19-,20-,21+,22+,23-,24-,25-,26-/m1/s1
• Isómeros SMILES: C1=CC(=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)/C=C\C3=CC(=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
• CAS alternativo: 166734-06-1
• PubChem CID: 46240058

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Stilbenes
      • Subclass Stilbene glycosides

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Stilbenes
• Subclass: Stilbene glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbene glycosides
• Alternative Parents: Fatty acyl glycosides of mono- and disaccharides Phenolic glycosides Alkyl glycosides O-glycosyl compounds Styrenes Phenol ethers Phenoxy compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Oxanes Monosaccharides Secondary alcohols Oxacyclic compounds Polyols Acetals Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Stilbene glycoside - Phenolic glycoside - Fatty acyl glycoside - Fatty acyl glycoside of mono- or disaccharide - Alkyl glycoside - Glycosyl compound - O-glycosyl compound - Phenoxy compound - Phenol ether - Styrene - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Fatty acyl - Monosaccharide - Oxane - Benzenoid - Secondary alcohol - Organoheterocyclic compound - Oxacycle - Acetal - Polyol - Organooxygen compound - Organic oxygen compound - Alcohol - Hydrocarbon derivative - Primary alcohol - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as stilbene glycosides. These are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton.
• 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: 568.500 g/mol
• XLogP3: -0.800
• Hydrogen Bond Donor Count: 10
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 8
• Exact Mass: 568.179 Da
• Monoisotopic Mass: 568.179 Da
• Topological Polar Surface Area: 239.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 816.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1