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CHEBI:224736 - Trichothecrotocin E

ChEBI IDCHEBI:224736
ChEBI NameTrichothecrotocin E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H30O8
Net Charge0
Average Mass422.474
Monoisotopic Mass422.19407
SMILESCOC(=O)[C@@H]1O[C@@H](O)C(=O)[C@]2([C@H](O)/C=C(/C)[C@@H]3OC(C)(C)[C@H]4CCC(C)=C[C@@H]34)O[C@H]12
InChIInChI=1S/C22H30O8/c1-10-6-7-13-12(8-10)15(29-21(13,3)4)11(2)9-14(23)22-17(24)20(26)28-16(18(22)30-22)19(25)27-5/h8-9,12-16,18,20,23,26H,6-7H2,1-5H3/b11-9-/t12-,13+,14-,15+,16-,18-,20-,22+/m1/s1
InChIKeySLTDLLXYTKXSEU-BXWZGDRGSA-N
Species of MetaboliteComponentSourceComments
Trichothecium crotocinigenum (ncbitaxon:261922) - PubMed (32870001)
ChEBI Ontology
Outgoing Relation(s)
Trichothecrotocin E (CHEBI:224736) is a 2-benzofurans (CHEBI:38831)
IUPAC Name 
methyl (1R,2R,4R,6R)-6-[(Z,1R)-3-[(1R,3aS,7aR)-3,3,6-trimethyl-3a,4,5,7a-tetrahydro-1H-2-benzouran-1-yl]-1-hydroxybut-2-enyl]-4-hydroxy-5-oxo-3,7-dioxabicyclo[4.1.0]heptane-2-carboxylate