EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:219348 - Clavaric acid
| Formula | C36H58O8 |
| Net Charge | 0 |
| Average Mass | 618.852 |
| Monoisotopic Mass | 618.41317 |
| SMILES | C[C@H](CCC(O)C(C)(C)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)C[C@@H](OC(=O)CC(C)(O)CC(=O)O)C(=O)C(C)(C)[C@@H]1CC3 |
| InChI | InChI=1S/C36H58O8/c1-21(10-13-27(37)32(4,5)42)22-14-16-36(9)24-11-12-26-31(2,3)30(41)25(44-29(40)20-33(6,43)19-28(38)39)18-34(26,7)23(24)15-17-35(22,36)8/h21-22,25-27,37,42-43H,10-20H2,1-9H3,(H,38,39)/t21-,22-,25-,26+,27?,33?,34-,35-,36+/m1/s1 |
| InChIKey | FNHDSKHVYPYDAZ-VCICWZRISA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Clavariadelphus truncatus (ncbitaxon:149342) | - | PubMed (9868169) |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| Clavaric acid (CHEBI:219348) is a triterpenoid (CHEBI:36615) |
| IUPAC Name |
|---|
| 5-[[(2R,5R,10S,13R,14R,17R)-17-[(2R)-5,6-dihydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid |
| Manual Xrefs | Databases |
|---|---|
| 5293553 | ChemSpider |