EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:226223 - Fusarielin J

ChEBI IDCHEBI:226223
ChEBI NameFusarielin J
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H46O6
Net Charge0
Average Mass538.725
Monoisotopic Mass538.32944
SMILESC/C=C(\C)[C@H]1[C@@H](/C=C/C=C(\C)[C@@H](O)[C@@H](C)CO)[C@@H]2C[C@@H](OC(=O)Cc3ccccc3)[C@](C)(O)C[C@H]2[C@@H]2O[C@@]21C
InChIInChI=1S/C33H46O6/c1-7-20(2)29-24(15-11-12-21(3)30(36)22(4)19-34)25-17-27(38-28(35)16-23-13-9-8-10-14-23)32(5,37)18-26(25)31-33(29,6)39-31/h7-15,22,24-27,29-31,34,36-37H,16-19H2,1-6H3/b15-11+,20-7+,21-12+/t22-,24-,25-,26+,27+,29-,30+,31-,32+,33+/m0/s1
InChIKeyAOBUBCCLDFTBKJ-FSWFDHHQSA-N
Species of MetaboliteComponentSourceComments
Fusarium tricinctum (ncbitaxon:61284) - PubMed (28270687)
ChEBI Ontology
Outgoing Relation(s)
Fusarielin J (CHEBI:226223) is a aliphatic alcohol (CHEBI:2571)
IUPAC Name 
[(1aR,2R,3S,3aS,5R,6R,7aR,7bS)-2-[(E)-but-2-en-2-yl]-3-[(1E,3E,5S,6S)-5,7-dihydroxy-4,6-dimethylhepta-1,3-dienyl]-6-hydroxy-1a,6-dimethyl-2,3,3a,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxiren-5-yl] 2-phenylacetate
Manual XrefsDatabases
78438810ChemSpider