EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:223804 - (4′E,1S,6S,7R,10S,6′S,7′R)-aspergilloid A
| Formula | C30H40O10 |
| Net Charge | 0 |
| Average Mass | 560.640 |
| Monoisotopic Mass | 560.26215 |
| SMILES | CC(C)[C@H]1CC[C@@](O)(COC(=O)/C(=C/[C@H]2C3=C(CC[C@@H]2C(C)C)COC3=O)CO)[C@H]2C(=O)OCC(C(=O)O)=C[C@H]12 |
| InChI | InChI=1S/C30H40O10/c1-15(2)20-6-5-17-12-38-28(35)24(17)22(20)9-18(11-31)27(34)40-14-30(37)8-7-21(16(3)4)23-10-19(26(32)33)13-39-29(36)25(23)30/h9-10,15-16,20-23,25,31,37H,5-8,11-14H2,1-4H3,(H,32,33)/b18-9+/t20-,21-,22-,23-,25-,30-/m1/s1 |
| InChIKey | GINWPXGJOUQXPN-AUWHNZDYSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Aspergillus flavus (ncbitaxon:5059) | - | PubMed (31050424) |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| (4′E,1S,6S,7R,10S,6′S,7′R)-aspergilloid A (CHEBI:223804) is a terpene lactone (CHEBI:37668) |
| IUPAC Name |
|---|
| (5aS,6R,9S,9aS)-9-hydroxy-9-[[(E)-2-(hydroxymethyl)-3-[(4S,5R)-3-oxo-5-propan-2-yl-4,5,6,7-tetrahydro-1H-2-benzouran-4-yl]prop-2-enoyl]oxymethyl]-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid |
| Manual Xrefs | Databases |
|---|---|
| 128435309 | ChemSpider |