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CHEBI:5961 - Iresinin I
| Formula | C36H42N2O23 |
| Net Charge | 0 |
| Average Mass | 870.723 |
| Monoisotopic Mass | 870.21784 |
| SMILES | C[C@@](O)(CC(=O)O)CC(=O)OC[C@H]1O[C@@H](Oc2cc3c(cc2O)/[N+](=C/C=C2/C=C(C(=O)O)N[C@H](C(=O)O)C2)[C@H](C(=O)[O-])C3)[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O |
| InChI | InChI=1S/C36H42N2O23/c1-36(56,9-21(40)41)10-22(42)57-11-20-23(43)25(45)29(61-34-27(47)24(44)26(46)28(60-34)33(54)55)35(59-20)58-19-7-13-6-17(32(52)53)38(16(13)8-18(19)39)3-2-12-4-14(30(48)49)37-15(5-12)31(50)51/h2-4,7-8,15,17,20,23-29,34-35,43-47,56H,5-6,9-11H2,1H3,(H6,39,40,41,48,49,50,51,52,53,54,55)/t15-,17-,20+,23+,24-,25-,26-,27+,28-,29+,34-,35+,36+/m0/s1 |
| InChIKey | GTTSBGCXUNBAOH-ZQHVOMFASA-N |
| Roles Classification |
|---|
| Biological Role: | metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| Iresinin I (CHEBI:5961) has functional parent betanidin (CHEBI:3079) |
| Iresinin I (CHEBI:5961) is a betalain (CHEBI:22861) |
| Iresinin I (CHEBI:5961) is a glycoside (CHEBI:24400) |
| Synonym | Source |
|---|---|
| Iresinin I | KEGG COMPOUND |