EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:204056 - Phomolactonexanthone A
| Formula | C34H34O14 |
| Net Charge | 0 |
| Average Mass | 666.632 |
| Monoisotopic Mass | 666.19486 |
| SMILES | CC(=O)OC[C@@]1([C@H]2OC(=O)C[C@@H]2C)CC(=O)c2c(O)ccc(-c3ccc4c(c3O)C(O)=C3C(=O)C[C@@H](C)[C@@H](OC(C)=O)[C@@]3(CO)O4)c2O1 |
| InChI | InChI=1S/C34H34O14/c1-14-9-21(39)27-29(43)26-23(47-34(27,12-35)32(14)45-17(4)37)8-6-18(28(26)42)19-5-7-20(38)25-22(40)11-33(48-30(19)25,13-44-16(3)36)31-15(2)10-24(41)46-31/h5-8,14-15,31-32,35,38,42-43H,9-13H2,1-4H3/t14-,15+,31+,32-,33-,34+/m1/s1 |
| InChIKey | DRCRIEWXXYROPQ-VVISUSTOSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Phomopsisspecies HNY29-2B (ncbitaxon:1418122) | - | PubMed (24335522) |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| Phomolactonexanthone A (CHEBI:204056) is a xanthenes (CHEBI:38835) |
| IUPAC Name |
|---|
| [(2R)-8-[(5R,6R,10aR)-5-acetyloxy-1,9-dihydroxy-10a-(hydroxymethyl)-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-5-hydroxy-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3H-chromen-2-yl]methyl acetate |
| Manual Xrefs | Databases |
|---|---|
| 78437090 | ChemSpider |