Myricetin 3-O-glucuronide

Base Information

• Chemical Name: Myricetin 3-O-glucuronide
• CAS No.: 77363-65-6
• Molecular Formula: C21H18 O14
• Molecular Weight: 0
• DSSTox Substance ID: DTXSID00228085
• Nikkaji Number: J468.834A
• Wikidata: Q27145557
• Metabolomics Workbench ID: 135719
• ChEMBL ID: CHEMBL458470
• Mol file: 77363-65-6.mol

Synonyms:myricetin 3-O-glucuronide;myricetin-3-O-beta-D-glucuronide

Chemical Property of Myricetin 3-O-glucuronide

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 1016.3°C at 760 mmHg
• Flash Point: 353.7°C
• PSA: 247.81000
• Density: 2.05g/cm³
• LogP: -0.74100
• XLogP3: 0.3
• Hydrogen Bond Donor Count: 9
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 4
• Exact Mass: 494.06965524
• Heavy Atom Count: 35
• Complexity: 849

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O
• Isomeric SMILES: C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O

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