Linocinnamarin , CAS No.554-87-0

CAS: 554-87-0 Cat. No.: L946584 PubChem CID: 12311284

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

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.

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: COC(=O)C=CC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O
• IUPAC Name: methyl (E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
• InChIKey: KPYQJVYNSWDFQU-ORXIWHNOSA-N
• INCHI: 1S/C16H20O8/c1-22-12(18)7-4-9-2-5-10(6-3-9)23-16-15(21)14(20)13(19)11(8-17)24-16/h2-7,11,13-17,19-21H,8H2,1H3/b7-4+/t11-,13-,14+,15-,16-/m1/s1
• Isomeric SMILES: COC(=O)/C=C/C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
• Alternate CAS: 554-87-0
• PubChem CID: 12311284

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Glycosyl compounds
• Direct Parent: Phenolic glycosides
• Alternative Parents: Cinnamic acid esters Hexoses O-glycosyl compounds Styrenes Phenol ethers Phenoxy compounds Fatty acid esters Oxanes Methyl esters Enoate esters Secondary alcohols Oxacyclic compounds Monocarboxylic acids and derivatives Acetals Polyols Organic oxides Primary alcohols Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenolic glycoside - Cinnamic acid or derivatives - Hexose monosaccharide - Cinnamic acid ester - O-glycosyl compound - Phenoxy compound - Styrene - Phenol ether - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Monosaccharide - Oxane - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - Carboxylic acid ester - Secondary alcohol - Acetal - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Oxacycle - Carboxylic acid derivative - Polyol - Alcohol - Hydrocarbon derivative - Carbonyl group - Organic oxide - Primary alcohol - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
• 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

Chemical and Physical Properties

• Molecular Weight: 340.320 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 340.116 Da
• Monoisotopic Mass: 340.116 Da
• Topological Polar Surface Area: 126.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 432.000
• 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