Khelloside - ≥95%(LC/MS-ELSD) , CAS No.17226-75-4

CAS: 17226-75-4 Cat. No.: K463798 Molecular Weight: 408.36 EC Number: 241-263-3

GRADE & PURITY ≥95%(LC/MS-ELSD)

Synonyms

Khelloside (Khellol-glucoside) | Quelosido | 2,16alpha,20,25-Tetrahydroxy-9beta-methyl-10alpha-19-norlanosta-1,5,23(E)-triene-3,11,22-trione | 4-methoxy-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]furo[3,2-g]chromen-5-one |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Description

Natural product derived from plant source.}

Specifications

Synonyms

Khelloside (Khellol-glucoside) | Quelosido | 2, 16alpha, 20, 25-Tetrahydroxy-9beta-methyl-10alpha-19-norlanosta-1, 5, 23(E)-triene-3, 11, 22-trione | 4-methoxy-7-[[(2R, 3R, 4S, 5S, 6R)-3, 4, 5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]furo[3, 2-g]chromen-5-one |

Specifications & Purity

≥95%(LC/MS-ELSD)

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%(LC/MS-ELSD)

Names and Identifiers

• Canonical Smiles: COC1=C2C=COC2=CC3=C1C(=O)C=C(O3)COC4C(C(C(C(O4)CO)O)O)O
• IUPAC Name: 4-methoxy-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]furo[3,2-g]chromen-5-one
• InChIKey: SJRACCTZSAUMGO-WIMVFMHDSA-N
• INCHI: 1S/C19H20O10/c1-25-18-9-2-3-26-11(9)5-12-14(18)10(21)4-8(28-12)7-27-19-17(24)16(23)15(22)13(6-20)29-19/h2-5,13,15-17,19-20,22-24H,6-7H2,1H3/t13-,15-,16+,17-,19-/m1/s1
• Isomeric SMILES: COC1=C2C=COC2=CC3=C1C(=O)C=C(O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
• UN Number: 3077
• Molecular Weight: 408.36
• Reaxy-Rn: 45367605
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=45367605&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrans
      • Subclass 1-benzopyrans
        • Level5 Chromones
          • Level6 Furanochromones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Chromones
• Direct Parent: Furanochromones
• Alternative Parents: Hexoses O-glycosyl compounds Benzofurans Anisoles Alkyl aryl ethers Pyranones and derivatives Oxanes Vinylogous esters Furans Heteroaromatic compounds Secondary alcohols Polyols Acetals Oxacyclic compounds Primary alcohols Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Furanochromone - Hexose monosaccharide - Glycosyl compound - O-glycosyl compound - Benzofuran - Anisole - Alkyl aryl ether - Pyranone - Benzenoid - Pyran - Oxane - Monosaccharide - Heteroaromatic compound - Vinylogous ester - Furan - Secondary alcohol - Acetal - Ether - Oxacycle - Polyol - Alcohol - Hydrocarbon derivative - Organic oxygen compound - Primary alcohol - Organic oxide - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as furanochromones. These are polycyclic aromatic compounds containing a furan ring fused to a 1-benzopyran-4-one ring system.
• External Descriptors: chromones

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

• Flash Point(°F): Not applicable
• Flash Point(°C): Not applicable
• Molecular Weight: 408.400 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 5
• Exact Mass: 408.106 Da
• Monoisotopic Mass: 408.106 Da
• Topological Polar Surface Area: 148.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 638.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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