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CHEBI:214498 - Neo-debromoaplysiatoxin A
| Formula | C32H46O10 |
| Net Charge | 0 |
| Average Mass | 590.710 |
| Monoisotopic Mass | 590.30910 |
| SMILES | CO[C@@H](CC[C@H](C)[C@H]1O[C@@]23C[C@H](OC(=O)C[C@H]([C@@H](C)O)OC(=O)[C@H]2C(=O)[C@](C)(O)CC3(C)C)[C@@H]1C)c1cccc(O)c1 |
| InChI | InChI=1S/C32H46O10/c1-17(11-12-22(39-7)20-9-8-10-21(34)13-20)27-18(2)24-15-32(42-27)26(28(36)31(6,38)16-30(32,4)5)29(37)41-23(19(3)33)14-25(35)40-24/h8-10,13,17-19,22-24,26-27,33-34,38H,11-12,14-16H2,1-7H3/t17-,18-,19+,22-,23+,24-,26+,27+,31+,32-/m0/s1 |
| InChIKey | MDZUICXVWBXOLO-ZNCFBNBISA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Lyngbya (ncbitaxon:28073) | - | PubMed (29345130) |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| Neo-debromoaplysiatoxin A (CHEBI:214498) is a benzyl ether (CHEBI:59859) |
| IUPAC Name |
|---|
| (1S,4R,6R,9R,13S,14S,15R)-4-hydroxy-9-[(1R)-1-hydroxyethyl]-15-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-2,2,4,14-tetramethyl-8,12,16-trioxatricyclo[11.3.1.01,6]heptadecane-5,7,11-trione |
| Manual Xrefs | Databases |
|---|---|
| 64808767 | ChemSpider |