CHEBI:177646 - 3,4,15-Trihydroxy-12,13-epoxytrichothec-9-en-8-yl 3-methylbutanoate

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ChEBI Name 3,4,15-Trihydroxy-12,13-epoxytrichothec-9-en-8-yl 3-methylbutanoate
ChEBI ID CHEBI:177646
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C20H30O7
Net Charge 0
Average Mass 382.453
Monoisotopic Mass 382.19915
InChI InChI=1S/C20H30O7/c1-10(2)5-14(22)26-12-7-19(8-21)13(6-11(12)3)27-17-15(23)16(24)18(19,4)20(17)9-25-20/h6,10,12-13,15-17,21,23-24H,5,7-9H2,1-4H3/t12-,13+,15+,16+,17+,18+,19+,20?/m0/s1
InChIKey DDAUKBBLCGQHIP-VFVREVADSA-N
SMILES O1C2([C@]3([C@@]4([C@](O[C@@]2([C@H](O)[C@H]3O)[H])(C=C([C@@H](OC(=O)CC(C)C)C4)C)[H])CO)C)C1
Metabolite of Species Details
Sus scrofa (NCBI:txid9823) Found in sausage (ENVO:00002166). See: MetaboLights Study
Roles Classification
Biological Role(s): mycotoxin
Poisonous substance produced by fungi.
(via trichothecene )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 3,4,15-Trihydroxy-12,13-epoxytrichothec-9-en-8-yl 3-methylbutanoate (CHEBI:177646) is a trichothecene (CHEBI:55517)
IUPAC Name
[(1S,2R,4S,7R,9R,10R,11S)-10,11-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] 3-methylbutanoate
Manual Xref Database
2299199 ChemSpider
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