Globularin , CAS No.1399-49-1

CAS: 1399-49-1 Cat. No.: G986316 PubChem CID: 21603201

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)C=CC(=O)OCC23C4C(C=COC4OC5C(C(C(C(O5)CO)O)O)O)C(C2O3)O
• IUPAC Name: [(1S,2S,4S,5S,6R,10S)-5-hydroxy-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl (E)-3-phenylprop-2-enoate
• InChIKey: SCIGYBYAZUFDLA-LUVHZPKESA-N
• INCHI: 1S/C24H28O11/c25-10-14-18(28)19(29)20(30)23(33-14)34-22-16-13(8-9-31-22)17(27)21-24(16,35-21)11-32-15(26)7-6-12-4-2-1-3-5-12/h1-9,13-14,16-23,25,27-30H,10-11H2/b7-6+/t13-,14-,16-,17+,18-,19+,20-,21+,22+,23+,24-/m1/s1
• Isómeros SMILES: C1=CC=C(C=C1)/C=C/C(=O)OC[C@@]23[C@@H]4[C@@H](C=CO[C@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)[C@@H]([C@@H]2O3)O
• CAS alternativo: 1399-49-1,58286-51-4
• PubChem CID: 21603201

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Glycosyl compounds
          • Level6 O-glycosyl compounds

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Glycosyl compounds
• Direct Parent: O-glycosyl compounds
• Alternative Parents: Cinnamic acid esters Hexoses Styrenes Fatty acid esters Oxanes Enoate esters Secondary alcohols Cyclic alcohols and derivatives Acetals Polyols Dialkyl ethers Oxacyclic compounds Monocarboxylic acids and derivatives Epoxides Primary alcohols Organic oxides Carbonyl compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cinnamic acid or derivatives - Hexose monosaccharide - Cinnamic acid ester - O-glycosyl compound - Styrene - Fatty acid ester - Fatty acyl - Monocyclic benzene moiety - Benzenoid - Oxane - Monosaccharide - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Cyclic alcohol - Carboxylic acid ester - Secondary alcohol - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Acetal - Dialkyl ether - Oxirane - Monocarboxylic acid or derivatives - Polyol - Ether - Carbonyl group - Organic oxide - Hydrocarbon derivative - Alcohol - Primary alcohol - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
• 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: 492.500 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 8
• Exact Mass: 492.163 Da
• Monoisotopic Mass: 492.163 Da
• Topological Polar Surface Area: 168.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 826.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 11
• 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

Preguntas frecuentes

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1399-49-1. InChIKey SCIGYBYAZUFDLA-LUVHZPKESA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.