EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:223610 - Tomophagusin B
| Formula | C32H44O6 |
| Net Charge | 0 |
| Average Mass | 524.698 |
| Monoisotopic Mass | 524.31379 |
| SMILES | CC(=O)OC(C)(C)[C@@H]1CC=C2C(=CC[C@]3(C)[C@@H]([C@H](C)[C@@H]4CC=C(C)C(=O)O4)CC[C@@]23C)[C@@]12CCC(=O)OC2 |
| InChI | InChI=1S/C32H44O6/c1-19-8-10-25(37-28(19)35)20(2)22-12-15-31(7)23-9-11-26(29(4,5)38-21(3)33)32(17-14-27(34)36-18-32)24(23)13-16-30(22,31)6/h8-9,13,20,22,25-26H,10-12,14-18H2,1-7H3/t20-,22+,25-,26-,30+,31-,32-/m0/s1 |
| InChIKey | VDKSDWRGGWZTPZ-UANBTYQASA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Tomophagusspecies (ncbitaxon:2782489) | - | PubMed (30983350) |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| Tomophagusin B (CHEBI:223610) is a triterpenoid (CHEBI:36615) |
| IUPAC Name |
|---|
| 2-[(3R,3aR,6R,7R,9bR)-3a,9b-dimethyl-3-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2'-oxospiro[1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalene-6,5'-oxane]-7-yl]propan-2-yl acetate |