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CHEBI:169517 - 6-{[2-(4-{[3-({3,4-dihydroxy-4-[(1H-indole-3-carbonyloxy)methyl]oxolan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
| Formula | C41H43NO20 |
| Net Charge | 0 |
| Average Mass | 869.782 |
| Monoisotopic Mass | 869.23784 |
| SMILES | O=C1CC(c2ccc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(COC(=O)c4cnc5ccccc45)C3O)cc2)Oc2cc(OC3OC(C(=O)O)C(O)C(O)C3O)ccc21 |
| InChI | InChI=1S/C41H43NO20/c43-14-27-28(45)30(47)34(62-40-35(50)41(54,16-56-40)15-55-37(53)22-13-42-23-4-2-1-3-20(22)23)39(60-27)57-18-7-5-17(6-8-18)25-12-24(44)21-10-9-19(11-26(21)59-25)58-38-32(49)29(46)31(48)33(61-38)36(51)52/h1-11,13,25,27-35,38-40,42-43,45-50,54H,12,14-16H2,(H,51,52) |
| InChIKey | XGUMKODEYISYIC-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-{[2-(4-{[3-({3,4-dihydroxy-4-[(1H-indole-3-carbonyloxy)methyl]oxolan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:169517) is a flavonoids (CHEBI:72544) |
| 6-{[2-(4-{[3-({3,4-dihydroxy-4-[(1H-indole-3-carbonyloxy)methyl]oxolan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:169517) is a glucosiduronic acid (CHEBI:24302) |
| IUPAC Name |
|---|
| 6-[[2-[4-[3-[3,4-dihydroxy-4-(1H-indole-3-carbonyloxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Manual Xrefs | Databases |
|---|---|
| HMDB0134935 | HMDB |