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CHEBI:219059 - methyl aeruginosate B
| Formula | C39H62O10 |
| Net Charge | 0 |
| Average Mass | 690.915 |
| Monoisotopic Mass | 690.43430 |
| SMILES | COC(=O)CC(C)(O)CC(=O)O[C@@H]1C[C@]2(C)C3=CC[C@]4(C)[C@@H](C5CC[C@H](C(C)(C)O)O[C@H]5O)CC[C@@]4(C)C3CCC2C(C)(C)C1OC(C)=O |
| InChI | InChI=1S/C39H62O10/c1-22(40)47-32-27(48-31(42)21-36(6,45)20-30(41)46-10)19-37(7)25-16-18-38(8)24(23-11-14-29(35(4,5)44)49-33(23)43)15-17-39(38,9)26(25)12-13-28(37)34(32,2)3/h16,23-24,26-29,32-33,43-45H,11-15,17-21H2,1-10H3/t23?,24-,26?,27-,28?,29-,32?,33-,36?,37-,38-,39+/m1/s1 |
| InChIKey | LDAUEXYCJUSXQA-VVDQJYJHSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Stropharia aeruginosa (ncbitaxon:109659) | - | PubMed (16176906) |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| methyl aeruginosate B (CHEBI:219059) is a triterpenoid (CHEBI:36615) |
| IUPAC Name |
|---|
| 1-O-[(2R,10S,13R,14S,17R)-3-acetyloxy-17-[(2R,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 |
|---|---|
| 78443746 | ChemSpider |