4-[(6-O-Galloyl-beta-D-glucopyranosyl)oxy]-4-deoxygallic acid

Base Information

• Chemical Name: 4-[(6-O-Galloyl-beta-D-glucopyranosyl)oxy]-4-deoxygallic acid
• CAS No.: 87087-62-5
• Molecular Formula: C₂₀H₂₀O₁₄
• Molecular Weight: 484.37
• DSSTox Substance ID: DTXSID601129865
• Nikkaji Number: J1.328.092D

Synonyms:DTXSID601129865;4-[(6-O-Galloyl-beta-D-glucopyranosyl)oxy]-4-deoxygallic acid;3,5-Dihydroxy-4-[[6-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranosyl]oxy]benzoic acid;87087-62-5

Chemical Property of 4-[(6-O-Galloyl-beta-D-glucopyranosyl)oxy]-4-deoxygallic acid

Chemical Property:

• XLogP3: -0.8
• Hydrogen Bond Donor Count: 9
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 7
• Exact Mass: 484.08530531
• Heavy Atom Count: 34
• Complexity: 695

Purity/Quality:

99% ^*data from raw suppliers

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Useful:

• Canonical SMILES: C1=C(C=C(C(=C1O)OC2C(C(C(C(O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)O)C(=O)O
• Isomeric SMILES: C1=C(C=C(C(=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)O)C(=O)O

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