EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:211156 - Neo-debromoaplysiatoxin D
| Formula | C32H46O9 |
| Net Charge | 0 |
| Average Mass | 574.711 |
| Monoisotopic Mass | 574.31418 |
| 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@@H](C)CC3(C)C)[C@@H]1C)c1cccc(O)c1 |
| InChI | InChI=1S/C32H46O9/c1-17(11-12-23(38-7)21-9-8-10-22(34)13-21)29-19(3)25-16-32(41-29)27(28(36)18(2)15-31(32,5)6)30(37)40-24(20(4)33)14-26(35)39-25/h8-10,13,17-20,23-25,27,29,33-34H,11-12,14-16H2,1-7H3/t17-,18-,19-,20+,23-,24+,25-,27+,29+,32-/m0/s1 |
| InChIKey | XHOPGDMVJMZZMJ-CZGZHJOCSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Lyngbya (ncbitaxon:28073) | - | DOI (10.1039/c9ra00965e) |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| Neo-debromoaplysiatoxin D (CHEBI:211156) is a benzyl ether (CHEBI:59859) |
| IUPAC Name |
|---|
| (1S,4S,6R,9R,13S,14S,15R)-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 |
|---|---|
| 71360621 | ChemSpider |