EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:203419 - Colobetaolactone I
| Formula | C30H46O3 |
| Net Charge | 0 |
| Average Mass | 454.695 |
| Monoisotopic Mass | 454.34470 |
| SMILES | CC1=CC[C@H]([C@@H](C)[C@H]2CC[C@@]3(C)C4=C(CC[C@]23C)[C@@]2(C)CC[C@H](O)C(C)(C)[C@@H]2CC4)OC1=O |
| InChI | InChI=1S/C30H46O3/c1-18-8-10-23(33-26(18)32)19(2)20-12-16-30(7)22-9-11-24-27(3,4)25(31)14-15-28(24,5)21(22)13-17-29(20,30)6/h8,19-20,23-25,31H,9-17H2,1-7H3/t19-,20+,23+,24-,25-,28+,29+,30-/m0/s1 |
| InChIKey | APHQNJVBNMVFGR-OLEJALSGSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Ganoderma (ncbitaxon:5314) | - | PubMed (18451550) |
| Roles Classification |
|---|
| Biological Role: | plant metabolite Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| Colobetaolactone I (CHEBI:203419) is a withanolide (CHEBI:74716) |
| IUPAC Name |
|---|
| (2R)-2-[(1S)-1-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methyl-2,3-dihydropyran-6-one |
| Manual Xrefs | Databases |
|---|---|
| 78437007 | ChemSpider |