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CHEBI:169789 - Gomphrenin II
| Formula | C33H32N2O15 |
| Net Charge | 0 |
| Average Mass | 696.618 |
| Monoisotopic Mass | 696.18027 |
| SMILES | O=C(/C=C/c1ccc(O)cc1)OCC1OC(Oc2cc3c(cc2O)CC(C(=O)[O-])/[N+]3=C\C=C2\C=C(C(=O)O)NC(C(=O)O)C2)C(O)C(O)C1O |
| InChI | InChI=1S/C33H32N2O15/c36-18-4-1-15(2-5-18)3-6-26(38)48-14-25-27(39)28(40)29(41)33(50-25)49-24-13-21-17(12-23(24)37)11-22(32(46)47)35(21)8-7-16-9-19(30(42)43)34-20(10-16)31(44)45/h1-9,12-13,20,22,25,27-29,33,39-41H,10-11,14H2,(H5,36,37,38,42,43,44,45,46,47) |
| InChIKey | DZZRFXSVXQHJLV-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) |
| Gomphrenin II (CHEBI:169789) is a glycoside (CHEBI:24400) |
| IUPAC Name |
|---|
| 1-[(2E)-2-(2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene)ethylidene]-5-hydroxy-6-[3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2,3-dihydroindol-1-ium-2-carboxylate |
| Manual Xrefs | Databases |
|---|---|
| HMDB0039898 | HMDB |