Sarmentosin , CAS No.71933-54-5

CAS: 71933-54-5 Cat. No.: S1038997 PubChem CID: 5281123

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Namen und Kennungen

• Kanonisches Lächeln: C(C=C(CO)C#N)OC1C(C(C(C(O1)CO)O)O)O
• IUPAC Name: (E)-2-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enenitrile
• InChIKey: FWAYDNJCBHNWQD-JBWLPIRVSA-N
• INCHI: 1S/C11H17NO7/c12-3-6(4-13)1-2-18-11-10(17)9(16)8(15)7(5-14)19-11/h1,7-11,13-17H,2,4-5H2/b6-1+/t7-,8-,9+,10-,11-/m1/s1
• Isomere SMILES: C(/C=C(/CO)\C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
• Alternative CAS-Nummer: 71933-54-5
• PubChem CID: 5281123
• MeSH-Eintrag: sarmentosine

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Klasse Fatty Acyls
      • Subclass Fatty acyl glycosides

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: Fatty Acyls
• Subclass: Fatty acyl glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acyl glycosides of mono- and disaccharides
• Alternative Parents: Hexoses Alkyl glycosides O-glycosyl compounds Oxanes Secondary alcohols Polyols Oxacyclic compounds Nitriles Acetals Primary alcohols Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Fatty acyl glycoside of mono- or disaccharide - Alkyl glycoside - Hexose monosaccharide - Glycosyl compound - O-glycosyl compound - Monosaccharide - Oxane - Secondary alcohol - Polyol - Acetal - Organoheterocyclic compound - Nitrile - Carbonitrile - Oxacycle - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Alcohol - Primary alcohol - Aliphatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. These are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.
• External Descriptors: Cyanogenic glucosides derived from valine or isoleucine

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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 275.250 g/mol
• XLogP3: -3.100
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 275.101 Da
• Monoisotopic Mass: 275.101 Da
• Topological Polar Surface Area: 143.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 363.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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