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CHEBI:225944 - Trichodermadiene

Default Structure
ChEBI IDCHEBI:225944
ChEBI NameTrichodermadiene
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC23H30O5
Net Charge0
Average Mass386.488
Monoisotopic Mass386.20932
SMILESCC1=C[C@H]2O[C@@H]3C[C@@H](OC(=O)/C=C\C=C\[C@H]4O[C@@H]4C)[C@@](C)(C34CO4)[C@@]2(C)CC1
InChIInChI=1S/C23H30O5/c1-14-9-10-21(3)17(11-14)27-19-12-18(22(21,4)23(19)13-25-23)28-20(24)8-6-5-7-16-15(2)26-16/h5-8,11,15-19H,9-10,12-13H2,1-4H3/b7-5+,8-6-/t15-,16-,17-,18-,19-,21+,22-,23?/m1/s1
InChIKeyTWNZVTVBOFBEQD-RRVDUUMNSA-N
Species of MetaboliteComponentSourceComments
Myrothecium (ncbitaxon:5531) - DOI (10.1021/jo00345a044)
Roles Classification
Biological Role:
mycotoxin  Poisonous substance produced by fungi.
ChEBI Ontology
Outgoing Relation(s)
Trichodermadiene (CHEBI:225944) is a trichothecene (CHEBI:55517)
IUPAC Name 
[(1S,2R,7R,9R,11R)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] (2Z,4E)-5-[(2R,3R)-3-methyloxiran-2-yl]penta-2,4-dienoate
Manual XrefsDatabases
78440319ChemSpider