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CHEBI:213675 - Aeruginosin KB676
| Formula | C37H52N6O6 |
| Net Charge | 0 |
| Average Mass | 676.859 |
| Monoisotopic Mass | 676.39483 |
| SMILES | CC(C)=CCN(CCCCNC(=O)[C@@H]1C[C@@H]2CC[C@H](O)C[C@@H]2N1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](O)Cc1ccc(O)cc1)C(=N)N |
| InChI | InChI=1S/C37H52N6O6/c1-24(2)16-19-42(37(38)39)18-7-6-17-40-34(47)32-22-27-12-15-29(45)23-31(27)43(32)36(49)30(20-25-8-4-3-5-9-25)41-35(48)33(46)21-26-10-13-28(44)14-11-26/h3-5,8-11,13-14,16,27,29-33,44-46H,6-7,12,15,17-23H2,1-2H3,(H3,38,39)(H,40,47)(H,41,48)/t27-,29-,30+,31-,32-,33+/m0/s1 |
| InChIKey | VUIOUJILJQINJJ-VDVPGJEISA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Microcystisspecies (ncbitaxon:1127) | - | PubMed (25884445) |
| Roles Classification |
|---|
| Chemical Role: | Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base). |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| Aeruginosin KB676 (CHEBI:213675) is a N-acyl-amino acid (CHEBI:51569) |
| IUPAC Name |
|---|
| (2S,3aS,6S,7aS)-N-[4-[carbamimidoyl(3-methylbut-2-enyl)amino]butyl]-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide |