1-O-Sinapoyl-beta-D-glucose

Base Information

• Chemical Name: 1-O-Sinapoyl-beta-D-glucose
• CAS No.: 78185-48-5
• Molecular Formula: C₁₇H₂₂O₁₀
• Molecular Weight: 386.356
• DSSTox Substance ID: DTXSID001316965
• Nikkaji Number: J356.654D,J613.283I
• Wikidata: Q27101966
• Metabolomics Workbench ID: 50537

Synonyms:sinapoylglucose

Chemical Property of 1-O-Sinapoyl-beta-D-glucose

Chemical Property:

• XLogP3: -0.3
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 7
• Exact Mass: 386.12129689
• Heavy Atom Count: 27
• Complexity: 498

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MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2C(C(C(C(O2)CO)O)O)O
• Isomeric SMILES: COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

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