Prunasin - ≥95% , CAS No.99-18-3

CAS: 99-18-3 Cat. No.: D139515 Fórmula: C₁₄H₁₇NO₆ Peso molecular: 295.29 Número CE: 202-738-0

GRADE & PURITY ≥95%

Synonyms

MANDELONITRILE GLUCOSIDE D-FORM | (R)-mandelonitrile beta-D-glucoside | (2R)-(beta-D-glucosyloxy)(phenyl)acetonitrile | C00844 | (2R)-2-phenyl-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}acetonitrile | UNII-14W4BPM5FB | (2R)-Pruna

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

MANDELONITRILE GLUCOSIDE D-FORM | (R)-mandelonitrile beta-D-glucoside | (2R)-(beta-D-glucosyloxy)(phenyl)acetonitrile | C00844 | (2R)-2-phenyl-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}acetonitrile | UNII-14W4BPM5FB | (2R)-Pruna

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥95%

Nomes e identificadores

• Pubchem Sid: 504756802
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756802
• Sorrisos canónicos: C1=CC=C(C=C1)C(C#N)OC2C(C(C(C(O2)CO)O)O)O
• IUPAC Name: (2R)-2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile
• InChIKey: ZKSZEJFBGODIJW-GMDXDWKASA-N
• INCHI: 1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9-,10+,11+,12-,13+,14+/m0/s1
• SMILES isoméricas: C1=CC=C(C=C1)[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
• Peso molecular: 295.29
• Reaxy-Rn: 24937186
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24937186&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Glycosyl compounds
          • Level6 Cyanogenic glycosides

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Glycosyl compounds
• Direct Parent: Cyanogenic glycosides
• Alternative Parents: Hexoses O-glycosyl compounds Oxanes Benzene and substituted derivatives Secondary alcohols Polyols Oxacyclic compounds Nitriles Acetals Primary alcohols Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Cyanogenic glycoside - Hexose monosaccharide - O-glycosyl compound - Monocyclic benzene moiety - Monosaccharide - Oxane - Benzenoid - Secondary alcohol - Polyol - Nitrile - Carbonitrile - Acetal - Organoheterocyclic compound - Oxacycle - Primary alcohol - Organonitrogen compound - Hydrocarbon derivative - Alcohol - Organopnictogen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as cyanogenic glycosides. These are glycosides in which the aglycone moiety contains a cyanide group.
• External Descriptors: prunasin

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

Alvos associados (humanos)

Jurkat (10389 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de ação

Propriedades químicas e físicas

• Peso molecular: 295.290 g/mol
• XLogP3: -0.700
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 295.106 Da
• Monoisotopic Mass: 295.106 Da
• Topological Polar Surface Area: 123.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 377.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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