Quercetagitrin

Base Information

• Chemical Name: Quercetagitrin
• CAS No.: 548-75-4
• Molecular Formula: C21H20 O13
• Molecular Weight: 480.382
• UNII: 4DX1W79Z8Y
• DSSTox Substance ID: DTXSID30970146
• Nikkaji Number: J16.964A
• Wikidata: Q27259463
• Metabolomics Workbench ID: 139187
• ChEMBL ID: CHEMBL496680
• Mol file: 548-75-4.mol

Synonyms:Quercetagitrin;Quercetagetin-7-O-glucoside;548-75-4;UNII-4DX1W79Z8Y;4DX1W79Z8Y;2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one;Quercetagetin 7-O-glucoside;4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-(.beta.-D-glucopyranosyloxy)-3,5,6-trihydroxy-;4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-3,5,6-trihydroxy-;Quercetagetin 7-glucoside;QUECCETAGITRIN;Quercetagetin-7-O glucoside;CHEMBL496680;SCHEMBL3266733;DTXSID30970146;CHEBI:191744;IDTDRZPBDLMCLB-HSOQPIRZSA-N;QUERCETAGETIN 7-D-GLUCOSIDE;HY-N4150;AKOS040759357;QUERCETAGETIN 7-GLUCOSIDE [MI];AC-34307;MS-28929;CS-0032240;QUERCETAGETIN 7-O-.BETA.-D-GLUCOSIDE;F21515;Q27259463;2-(3,4-Dihydroxyphenyl)-3,5,6-trihydroxy-4-oxo-4H-1-benzopyran-7-yl hexopyranoside;2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one

Chemical Property of Quercetagitrin

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 236-238 °C (decomp)(Solv: pyridine (110-86-1); water (7732-18-5))
• Boiling Point: 908°Cat760mmHg
• PKA: 5.73±0.40(Predicted)
• Flash Point: 318.3°C
• PSA: 230.74000
• Density: 1.883g/cm³
• LogP: -0.83330
• XLogP3: 0
• Hydrogen Bond Donor Count: 9
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 4
• Exact Mass: 480.09039069
• Heavy Atom Count: 34
• Complexity: 789

Purity/Quality:

≥98% ^*data from raw suppliers

Quercetagitrin 98.79% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O)O
• Isomeric SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)O