Prunasin - ≥95% , CAS No.99-18-3

CAS: 99-18-3 Cat. No.: D139515 Molecular Weight: 295.29 EC Number: 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

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

Specifications & Purity

≥95%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504756802
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756802
• Canonical Smiles: 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
• Isomeric SMILES: 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
• Molecular Weight: 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
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Glycosyl compounds
          • Level6 Cyanogenic glycosides

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: 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
• Description: 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

Associated Targets(Human)

Jurkat (10389 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 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