EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:216227 - Phomanolide A
| Formula | C32H40O8 |
| Net Charge | 0 |
| Average Mass | 552.664 |
| Monoisotopic Mass | 552.27232 |
| SMILES | CC1=CC(=O)O[C@@]12C[C@H]1C[C@H](O)[C@@]3(C)Oc4cc(O)cc(C)c4C[C@H]3CC(C)(C)/C=C/C[C@]1(C)O/C2=C\C(=O)O |
| InChI | InChI=1S/C32H40O8/c1-18-10-22(33)14-24-23(18)12-21-16-29(3,4)8-7-9-30(5)20(13-25(34)31(21,6)38-24)17-32(19(2)11-28(37)40-32)26(39-30)15-27(35)36/h7-8,10-11,14-15,20-21,25,33-34H,9,12-13,16-17H2,1-6H3,(H,35,36)/b8-7+,26-15-/t20-,21+,25+,30+,31+,32+/m1/s1 |
| InChIKey | OXSJMQHDCNTXLE-CJFYNQMGSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Phomaspecies (ncbitaxon:1707701) | - | PubMed (26651221) |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| Phomanolide A (CHEBI:216227) is a 1-benzopyran (CHEBI:38443) |
| IUPAC Name |
|---|
| (2Z)-2-[(1S,2S,4R,6S,9S,11E,15R)-2,20-dihydroxy-1,3',9,13,13,18-hexamethyl-5'-oxospiro[8,23-dioxatetracyclo[13.8.0.04,9.017,22]tricosa-11,17(22),18,20-tetraene-6,2'-uran]-7-ylidene]acetic acid |
| Manual Xrefs | Databases |
|---|---|
| 44210714 | ChemSpider |