Gallocatechin-(4alpha->8)-epicatechin

Base Information

• Chemical Name: Gallocatechin-(4alpha->8)-epicatechin
• CAS No.: 79199-56-7
• Molecular Formula: C₃₀H₂₆O₁₃
• Molecular Weight: 594.529
• DSSTox Substance ID: DTXSID401101499
• Metabolomics Workbench ID: 47864
• Nikkaji Number: J412.513D
• Wikidata: Q27145461
• Mol file: 79199-56-7.mol

Synonyms:Gallocatechin-(4alpha->8)-epicatechin;79199-56-7;(+)-gallocatechin-(4alpha->8)-(-)-epicatechin;(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol;CHEBI:75666;Gallocatechin(4a->8)epicatechin;DTXSID401101499;Q27145461;(2R,2'R,3S,3'R,4S)-2'-(3,4-dihydroxyphenyl)-2-(3,4,5-trihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromene-3,3',5,5',7,7'-hexol;(2R,2'R,3S,3'R,4S)-2'-(3,4-Dihydroxyphenyl)-3,3',4,4'-tetrahydro-2-(3,4,5-trihydroxyphenyl)[4,8'-bi-2H-1-benzopyran]-3,3',5,5',7,7'-hexol;(2R,3S,4S)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

Chemical Property of Gallocatechin-(4alpha->8)-epicatechin

Chemical Property:

• XLogP3: 2
• Hydrogen Bond Donor Count: 11
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 3
• Exact Mass: 594.13734088
• Heavy Atom Count: 43
• Complexity: 945

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O
• Isomeric SMILES: C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O