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CHEBI:203037 - methyl aeruginosate A
| Formula | C39H62O11 |
| Net Charge | 0 |
| Average Mass | 706.914 |
| Monoisotopic Mass | 706.42921 |
| SMILES | COC(=O)CC(C)(O)CC(=O)O[C@@H]1C[C@]2(C)C3=C[C@H](O)[C@]4(C)[C@@H]([C@H]5CC[C@H](C(C)(C)O)OC5O)CC[C@@]4(C)C3CCC2C(C)(C)[C@H]1OC(C)=O |
| InChI | InChI=1S/C39H62O11/c1-21(40)48-32-26(49-31(43)20-36(6,46)19-30(42)47-10)18-37(7)25-17-28(41)39(9)23(22-11-14-29(35(4,5)45)50-33(22)44)15-16-38(39,8)24(25)12-13-27(37)34(32,2)3/h17,22-24,26-29,32-33,41,44-46H,11-16,18-20H2,1-10H3/t22-,23-,24?,26-,27?,28+,29-,32+,33?,36?,37-,38+,39+/m1/s1 |
| InChIKey | OQSCGTICQTZHSH-KCLRKXCRSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Stropharia aeruginosa (ncbitaxon:109659) | - | PubMed (16176906) |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| methyl aeruginosate A (CHEBI:203037) is a triterpenoid (CHEBI:36615) |
| IUPAC Name |
|---|
| 1-O-[(2R,3R,10S,12S,13R,14S,17R)-3-acetyloxy-12-hydroxy-17-[(3R,6R)-2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] 5-O-methyl 3-hydroxy-3-methylpentanedioate |
| Manual Xrefs | Databases |
|---|---|
| 78443732 | ChemSpider |