Structure Database (LMSD)

Common Name
Epigallocatechin 3-gallate
Systematic Name
Synonyms
LM ID
LMPK12030005
Status
Active
Exact Mass
Calculate m/z
458.084915
Formula



Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
WMBWREPUVVBILR-WIYYLYMNSA-N
InChi (Click to copy)
InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1
SMILES (Click to copy)
C12C=C(O)C=C(O)C=1C[C@@H](OC(=O)C1C=C(O)C(O)=C(O)C=1)[C@@H](C1C=C(O)C(O)=C(O)C=1)O2

References

Other Databases

Wikipedia
KEGG ID
HMDB ID
CHEBI ID
PubChem CID
Cayman ID

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 377.31
Topological Polar Surface Area 199.44
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 11
logP 2.52
Molar Refractivity 109.43

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Created at
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Updated at
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