EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:210744 - Astraeusin Q
| Formula | C32H50O4 |
| Net Charge | 0 |
| Average Mass | 498.748 |
| Monoisotopic Mass | 498.37091 |
| SMILES | CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@H]2C1(C)C)[C@]1(C)CC[C@H]([C@H](C)[C@@H]2CC[C@@H](C)C(=O)O2)[C@@]1(C)CC3 |
| InChI | InChI=1S/C32H50O4/c1-19-9-11-25(36-28(19)34)20(2)22-13-17-32(8)24-10-12-26-29(4,5)27(35-21(3)33)15-16-30(26,6)23(24)14-18-31(22,32)7/h19-20,22,25-27H,9-18H2,1-8H3/t19-,20+,22-,25+,26+,27-,30-,31-,32+/m1/s1 |
| InChIKey | IPISRXBXIKQSBU-BQNFLXHXSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Astraeus asiaticus (ncbitaxon:554049) | - | DOI (10.1016/j.tet.2017.01.070) |
| 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) |
| Astraeusin Q (CHEBI:210744) is a withanolide (CHEBI:74716) |
| IUPAC Name |
|---|
| [(3R,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(1S)-1-[(2S,5R)-5-methyl-6-oxooxan-2-yl]ethyl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| Manual Xrefs | Databases |
|---|---|
| 78439161 | ChemSpider |