Khelloside

Base Information

• Chemical Name: Khelloside
• CAS No.: 17226-75-4
• Molecular Formula: C19H20 O10
• Molecular Weight: 408.357
• European Community (EC) Number: 241-263-3
• UNII: ZX4FRZ5WJP
• DSSTox Substance ID: DTXSID40878402
• Nikkaji Number: J9.081F
• Wikidata: Q1740621
• NCI Thesaurus Code: C83858
• Metabolomics Workbench ID: 69052
• ChEMBL ID: CHEMBL3989710
• Mol file: 17226-75-4.mol

Synonyms:7-hydroxymethyl-4-methoxy-5H-furo(3,2-g)(1)benzopyran-5-one glucoside;khelloside

Chemical Property of Khelloside

Chemical Property:

• Vapor Pressure: 1.24E-18mmHg at 25°C
• Melting Point: 179°
• Boiling Point: 665.8°Cat760mmHg
• PKA: 12.93±0.70(Predicted)
• Flash Point: 356.5°C
• PSA: 151.96000
• Density: 1.6g/cm³
• LogP: -0.13570
• Storage Temp.: ?20°C
• XLogP3: -0.6
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 5
• Exact Mass: 408.10564683
• Heavy Atom Count: 29
• Complexity: 639

Purity/Quality:

99% ^*data from raw suppliers

Khelloside ≥95% (LC/MS-ELSD) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,N
• Hazard Codes: Xn,N
• Statements: 22-50
• Safety Statements: 61

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C2C=COC2=CC3=C1C(=O)C=C(O3)COC4C(C(C(C(O4)CO)O)O)O
• 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

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