Epigallocatechin 3,3',-di-O-gallate

Base Information

• Chemical Name: Epigallocatechin 3,3',-di-O-gallate
• CAS No.: 89013-66-1
• Molecular Formula: C29H22O15
• Molecular Weight: 610.485
• DSSTox Substance ID: DTXSID201101643
• Nikkaji Number: J1.887.186F
• Wikidata: Q103786856
• Metabolomics Workbench ID: 21956
• ChEMBL ID: CHEMBL352134
• Mol file: 89013-66-1.mol

Synonyms:Epigallocatechin 3,3',-di-O-gallate;3,3'-(-)-epigallocatechin;CHEMBL352134;Epigallocatechin 3,3'-di-gallate;DTXSID201101643;3,3'-Di-O-galloylepigallocatechin;Epigallocatechin 3,3'-di-O-gallate;LMPK12020126;(-)-Epigallocatechin 3,3'-di-gallate;(-)-Epigallocatechin 3,3'-di-O-gallate;(2R)-2alpha-[3,4-Dihydroxy-5-(galloyloxy)phenyl]-3alpha-(galloyloxy)chroman-5,7-diol;[5-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-chroman-2-yl]-2,3-dihydroxy-phenyl] 3,4,5-trihydroxybenzoate;2-(3,4-dihydroxy-5-(3,4,5-trihydroxyphenylcarbonyloxy)phenyl)-5,7-dihydroxychroman-3-yl 3,4,5-trihydroxybenzoate;5-[(2R,3R)-3,4-Dihydro-5,7-dihydroxy-3-[(3,4,5-trihydroxybenzoyl)oxy]-2H-1-benzopyran-2-yl]-2,3-dihydroxyphenyl 3,4,5-trihydroxybenzoate;89013-66-1

Chemical Property of Epigallocatechin 3,3',-di-O-gallate

Chemical Property:

• XLogP3: 2.9
• Hydrogen Bond Donor Count: 10
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 7
• Exact Mass: 610.09586999
• Heavy Atom Count: 44
• Complexity: 989

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O
• Isomeric SMILES: C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O