EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:179868 - Marein
| Formula | C21H22O11 |
| Net Charge | 0 |
| Average Mass | 450.396 |
| Monoisotopic Mass | 450.11621 |
| SMILES | O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1O |
| InChI | InChI=1S/C21H22O11/c22-8-15-18(28)19(29)20(30)21(32-15)31-14-6-3-10(16(26)17(14)27)11(23)4-1-9-2-5-12(24)13(25)7-9/h1-7,15,18-22,24-30H,8H2/b4-1+/t15-,18-,19+,20-,21-/m1/s1 |
| InChIKey | XGEYXJDOVMEJNG-HTFDPZBKSA-N |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| Marein (CHEBI:179868) is a flavonoids (CHEBI:72544) |
| Marein (CHEBI:179868) is a glycoside (CHEBI:24400) |
| IUPAC Name |
|---|
| (E)-3-(3,4-dihydroxyphenyl)-1-[2,3-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one |