EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:198328 - 4-((Z)-but-2-enoyloxy)-8-chloro-12-hydroxy-7,13-epoxytrichothec-9-ene

ChEBI IDCHEBI:198328
ChEBI Name4-((Z)-but-2-enoyloxy)-8-chloro-12-hydroxy-7,13-epoxytrichothec-9-ene
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC19H25ClO5
Net Charge0
Average Mass368.857
Monoisotopic Mass368.13905
SMILESC/C=C\C(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(C)[C@@H](Cl)[C@@H]4OC[C@@]2(O)[C@@]1(C)[C@]34C
InChIInChI=1S/C19H25ClO5/c1-5-6-14(21)25-12-8-13-19(22)9-23-16-15(20)10(2)7-11(24-13)17(16,3)18(12,19)4/h5-7,11-13,15-16,22H,8-9H2,1-4H3/b6-5-/t11-,12-,13-,15-,16+,17-,18-,19+/m1/s1
InChIKeyZGPSCCIXHIRYEU-MDGBXKHPSA-N
Species of MetaboliteComponentSourceComments
Acremonium (ncbitaxon:159075) - DOI (10.1016/j.phytol.2016.08.017)
ChEBI Ontology
Outgoing Relation(s)
4-((Z)-but-2-enoyloxy)-8-chloro-12-hydroxy-7,13-epoxytrichothec-9-ene (CHEBI:198328) is a oxacycle (CHEBI:38104)
IUPAC Name 
[(1R,2S,5R,6R,9R,10R,11S,12R)-6-chloro-2-hydroxy-7,10,11-trimethyl-4,14-dioxatetracyclo[7.4.1.02,11.05,10]tetradec-7-en-12-yl] (Z)-but-2-enoate
Manual XrefsDatabases
78441967ChemSpider