Xanthurenate-8-O-beta-D-glucoside

Base Information

• Chemical Name: Xanthurenate-8-O-beta-D-glucoside
• CAS No.: 97451-32-6
• Molecular Formula: C16H17NO9
• Molecular Weight: 367.3075
• Wikidata: Q76727572
• Metabolomics Workbench ID: 42210
• Mol file: 97451-32-6.mol

Synonyms:cardinalic acid;xanthurenic acid 8-O-beta-D-glucoside;xanthurenic acid 8-O-glucoside

Chemical Property of Xanthurenate-8-O-beta-D-glucoside

Chemical Property:

• Vapor Pressure: 1.61E-19mmHg at 25°C
• Boiling Point: 681.7°Cat760mmHg
• Flash Point: 366.1°C
• PSA: 169.80000
• Density: 1.674g/cm³
• LogP: -1.18270
• XLogP3: -0.9
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 4
• Exact Mass: 367.09033112
• Heavy Atom Count: 26
• Complexity: 594

Purity/Quality:

Safty Information:

• Pictogram(s):  
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MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)NC(=CC2=O)C(=O)O
• Isomeric SMILES: C1=CC2=C(C(=C1)O[C@H]3[C@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(=CC2=O)C(=O)O

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