Epigallocatechin 3-O-caffeate
PubChem CID: 14284598
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| Compound Synonyms | Epigallocatechin 3-O-caffeate, Epigallocatechin 3-caffeate, LMPK12020118 |
|---|---|
| Topological Polar Surface Area | 177.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 34.0 |
| Description | Epigallocatechin 3-caffeate is a member of the class of compounds known as epigallocatechins. Epigallocatechins are compounds containing epigallocatechin or a derivative. Epigallocatechin is a flavan-3-ol containing a benzopyran-3,5,7-triol linked to a 3,4,5-hydroxyphenyl moiety. Thus, epigallocatechin 3-caffeate is considered to be a flavonoid lipid molecule. Epigallocatechin 3-caffeate is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Epigallocatechin 3-caffeate can be found in tea, which makes epigallocatechin 3-caffeate a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 719.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Xlogp | 2.0 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavans |
| Molecular Formula | C24H20O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BNLVODKLELGOBT-WEDYXYFPSA-N |
| Fcsp3 | 0.125 |
| Rotatable Bond Count | 5.0 |
| Synonyms | (-)-Epigallocatechin 3-caffeate, Epigallocatechin 3-caffeate, Epigallocatechin 3-O-caffeate, Epigallocatechin 3-O-caffeic acid, Epigallocatechin 3-caffeic acid |
| Compound Name | Epigallocatechin 3-O-caffeate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.106 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 468.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -4.034431505882353 |
| Inchi | InChI=1S/C24H20O10/c25-13-8-16(27)14-10-21(33-22(31)4-2-11-1-3-15(26)17(28)5-11)24(34-20(14)9-13)12-6-18(29)23(32)19(30)7-12/h1-9,21,24-30,32H,10H2/b4-2+/t21-,24-/m1/s1 |
| Smiles | C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Epigallocatechins |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all