Quercetin 3-sambubioside

Base Information

• Chemical Name: Quercetin 3-sambubioside
• CAS No.: 83048-35-5
• Molecular Formula: C₂₆H₂₈O₁₆
• Molecular Weight: 596.499
• DSSTox Substance ID: DTXSID40232141
• Nikkaji Number: J460.249H
• Wikidata: Q27114776
• Metabolomics Workbench ID: 70698
• ChEMBL ID: CHEMBL455758
• Mol file: 83048-35-5.mol

Synonyms:quercetin 3-O-beta-xylopyranosyl-(1-2)-O-beta-glucopyranoside;quercetin 3-sambubioside

Chemical Property of Quercetin 3-sambubioside

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 999°C at 760 mmHg
• PKA: 6.17±0.40(Predicted)
• Flash Point: 333.2°C
• PSA: 269.43000
• Density: 1.87g/cm³
• LogP: -2.07560
• XLogP3: -1.2
• Hydrogen Bond Donor Count: 10
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 6
• Exact Mass: 596.13773480
• Heavy Atom Count: 42
• Complexity: 993

Purity/Quality:

≥98% ^*data from raw suppliers

Quercetin 3-O-sambubioside ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)CO)O)O)O)O)O
• Isomeric SMILES: C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)CO)O)O)O)O)O