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CHEBI:203135 - Myrothecol A
| Formula | C22H31ClO5 |
| Net Charge | 0 |
| Average Mass | 410.938 |
| Monoisotopic Mass | 410.18600 |
| SMILES | C=C1CC[C@H]2[C@](C)(CO)CCC[C@]2(C)[C@H]1C[C@@]12O[C@@H]1[C@@H](O)C(CO)=C(Cl)C2=O |
| InChI | InChI=1S/C22H31ClO5/c1-12-5-6-15-20(2,11-25)7-4-8-21(15,3)14(12)9-22-18(27)16(23)13(10-24)17(26)19(22)28-22/h14-15,17,19,24-26H,1,4-11H2,2-3H3/t14-,15-,17-,19+,20-,21+,22-/m0/s1 |
| InChIKey | XIDUVLQPKPDYDT-REXFEBDPSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Myrotheciumspecies SC0265 (ncbitaxon:1539900) | - | PubMed (25089733) | |
| Paramyrothecium roridum (ncbitaxon:1859971) | - | DOI (10.1016/j.phytol.2020.04.003) |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| Myrothecol A (CHEBI:203135) is a cyclohexenones (CHEBI:48953) |
| IUPAC Names |
|---|
| (1R,5S,6R)-1-[[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-3-chloro-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one |
| (1R,3R,7R,10S,11S,12R,14R,15R,16S,17R,24S,28R)-10,15,24,28-tetrahydroxy-10,16-dimethyl-2,5,13,18,25-pentaoxaheptacyclo[22.3.1.111,15.114,17.01,3.07,12.07,16]triacont-20-ene-4,19-dione |
| Manual Xrefs | Databases |
|---|---|
| 34501412 | ChemSpider |