EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:176923 - Mycolactone F
| Formula | C42H68O8 |
| Net Charge | 0 |
| Average Mass | 700.998 |
| Monoisotopic Mass | 700.49142 |
| SMILES | [H][C@]1([C@@H](C)C/C(C)=C/[C@@H](C)[C@H](O)C[C@@H](C)O)C/C=C(\C)C[C@H](C)[C@@H](OC(=O)/C=C/C(C)=C/C(C)=C/C(C)=C/C[C@H](O)C[C@@H](C)O)CCCC(=O)O1 |
| InChI | InChI=1S/C42H68O8/c1-27(14-17-37(45)25-35(9)43)20-30(4)21-28(2)16-19-42(48)49-39-12-11-13-41(47)50-40(18-15-29(3)22-33(39)7)34(8)24-31(5)23-32(6)38(46)26-36(10)44/h14-16,19-21,23,32-40,43-46H,11-13,17-18,22,24-26H2,1-10H3/b19-16+,27-14+,28-21+,29-15+,30-20+,31-23+/t32-,33+,34+,35-,36-,37+,38-,39+,40-/m1/s1 |
| InChIKey | KRJSJTYCRKVVQA-MTKCPOAWSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Streptococcus mutans (ncbitaxon:1309) | biofilm (BTO:0002690) | MetaboLights (MTBLS3020) | Strain: Streptococcus mutans UA159 [NCBI:txid210007] |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| Mycolactone F (CHEBI:176923) is a diterpene lactone (CHEBI:49193) |
| IUPAC Name |
|---|
| [(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,11S,13R)-11,13-dihydroxy-4,6,8-trimethyltetradeca-2,4,6,8-tetraenoate |