EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:169462 - 6-{5-[6-(3,4-dihydroxyphenyl)-13-hydroxy-4-oxo-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,11-dioxatricyclo[8.4.0.0?,?]tetradeca-1,7,9-trien-12-yl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
| Formula | C36H38O20 |
| Net Charge | 0 |
| Average Mass | 790.680 |
| Monoisotopic Mass | 790.19564 |
| SMILES | O=C1CC(c2ccc(O)c(O)c2)c2c(OC3OC(CO)C(O)C(O)C3O)cc3c(c2O1)CC(O)C(c1ccc(O)c(OC2OC(C(=O)O)C(O)C(O)C2O)c1)O3 |
| InChI | InChI=1S/C36H38O20/c37-10-22-25(43)26(44)29(47)35(54-22)53-21-9-19-14(32-24(21)13(8-23(42)55-32)11-1-3-15(38)17(40)5-11)7-18(41)31(51-19)12-2-4-16(39)20(6-12)52-36-30(48)27(45)28(46)33(56-36)34(49)50/h1-6,9,13,18,22,25-31,33,35-41,43-48H,7-8,10H2,(H,49,50) |
| InChIKey | MMWQZQXUVOOLSB-UHFFFAOYSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Malus domestica (ncbitaxon:3750) | exocarp (BTO:0000733) | MetaboLights (MTBLS2384) | Strain: Malus x domestica Borkh. cv. Ruixue |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| 6-{5-[6-(3,4-dihydroxyphenyl)-13-hydroxy-4-oxo-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,11-dioxatricyclo[8.4.0.0?,?]tetradeca-1,7,9-trien-12-yl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:169462) is a flavonoids (CHEBI:72544) |
| 6-{5-[6-(3,4-dihydroxyphenyl)-13-hydroxy-4-oxo-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,11-dioxatricyclo[8.4.0.0?,?]tetradeca-1,7,9-trien-12-yl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:169462) is a β-D-glucosiduronic acid (CHEBI:15341) |
| IUPAC Name |
|---|
| 6-[5-[4-(3,4-dihydroxyphenyl)-9-hydroxy-2-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,8,9,10-tetrahydro-3H-pyrano[2,3-h]chromen-8-yl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Manual Xrefs | Databases |
|---|---|
| HMDB0124843 | HMDB |