(-)-Epicatechin 8-C-glucoside
PubChem CID: 131752184
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| Compound Synonyms | (-)-Epicatechin 8-C-glucoside, 8-Glucosyl-(-)-epicatechin, 8-Glucopyranosyl-(-)-epicatechin, CHEBI:191979, (2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol |
|---|---|
| Topological Polar Surface Area | 201.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 32.0 |
| Description | Isolated from bark of Chinese cinnamon Cinnamomum cassia. Epicatechin 8-C-glucoside is found in chinese cinnamon and herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 637.0 |
| Database Name | fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol |
| Nih Violation | False |
| Class | Flavonoids |
| Xlogp | -1.0 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | True |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C21H24O11 |
| Inchi Key | XWDHVYPMZCGHNM-BESDQCQNSA-N |
| Rotatable Bond Count | 3.0 |
| Synonyms | (-)-Epicatechin 8-C-glucoside, 8-C-Glucopyranosylepicatechin, 8-Glucopyranosyl-(-)-epicatechin, 8-Glucosyl-(-)-epicatechin, Epicatechin 8-C-glucoside |
| Substituent Name | Flavonoid-8-c-glycoside, Catechin, Hydroxyflavonoid, Flavan-3-ol, 7-hydroxyflavonoid, 5-hydroxyflavonoid, 4'-hydroxyflavonoid, 3-hydroxyflavonoid, 3'-hydroxyflavonoid, Flavan, Glycosyl compound, C-glycosyl compound, 1-benzopyran, Benzopyran, Chromane, Resorcinol, 1,2-diphenol, Phenol, Alkyl aryl ether, Benzenoid, Oxane, Monosaccharide, Saccharide, Monocyclic benzene moiety, Secondary alcohol, Polyol, 1,2-diol, Oxacycle, Organoheterocyclic compound, Ether, Dialkyl ether, Hydrocarbon derivative, Primary alcohol, Organooxygen compound, Alcohol, Aromatic heteropolycyclic compound |
| Compound Name | (-)-Epicatechin 8-C-glucoside |
| Kingdom | Organic compounds |
| Exact Mass | 452.132 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 452.132 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 452.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C21H24O11/c22-6-14-16(28)17(29)18(30)21(31-14)15-12(26)5-10(24)8-4-13(27)19(32-20(8)15)7-1-2-9(23)11(25)3-7/h1-3,5,13-14,16-19,21-30H,4,6H2/t13-,14-,16-,17+,18-,19-,21?/m1/s1 |
| Smiles | C1[C@H]([C@H](OC2=C1C(=CC(=C2C3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)C4=CC(=C(C=C4)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Cassia (Plant) Rel Props:Source_db:fooddb_chem_all