EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:207269 - Secalonic acid J
| Formula | C32H30O14 |
| Net Charge | 0 |
| Average Mass | 638.578 |
| Monoisotopic Mass | 638.16356 |
| SMILES | COC(=O)[C@@]12Oc3cc(C)c(-c4ccc5c(c4O)C(O)=C4C(=O)C[C@H](C)[C@@H](O)[C@]4(C(=O)OC)O5)c(O)c3C(O)=C1C(=O)CC[C@H]2O |
| InChI | InChI=1S/C32H30O14/c1-11-10-17-21(27(39)22-14(33)6-8-18(35)31(22,46-17)29(41)43-3)25(37)19(11)13-5-7-16-20(24(13)36)26(38)23-15(34)9-12(2)28(40)32(23,45-16)30(42)44-4/h5,7,10,12,18,28,35-40H,6,8-9H2,1-4H3/t12-,18+,28+,31-,32+/m0/s1 |
| InChIKey | WIZZCXFBFFCTSY-RYGOELPRSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Penicillium oxalicum (ncbitaxon:69781) | - | DOI (10.3987/COM-19-14081) |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| Secalonic acid J (CHEBI:207269) is a xanthenes (CHEBI:38835) |
| IUPAC Name |
|---|
| methyl (4R,4aR)-7-[(5R,6S,10aR)-1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-4,8,9-trihydroxy-6-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate |