CHEBI:175768 - 8-Hexanoylneosolaniol

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ChEBI Name 8-Hexanoylneosolaniol
ChEBI ID CHEBI:175768
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C25H36O9
Net Charge 0
Average Mass 480.554
Monoisotopic Mass 480.23593
InChI InChI=1S/C25H36O9/c1-6-7-8-9-19(28)33-17-11-24(12-30-15(3)26)18(10-14(17)2)34-22-20(29)21(32-16(4)27)23(24,5)25(22)13-31-25/h10,17-18,20-22,29H,6-9,11-13H2,1-5H3/t17-,18+,20+,21+,22+,23+,24+,25?/m0/s1
InChIKey NTQOBLPQKXJXCZ-BFAIXHJHSA-N
SMILES O1C2([C@]3([C@@]4([C@](O[C@@]2([C@H](O)[C@H]3OC(=O)C)[H])(C=C([C@@H](OC(=O)CCCCC)C4)C)[H])COC(=O)C)C)C1
Roles Classification
Biological Role(s): mycotoxin
Poisonous substance produced by fungi.
(via trichothecene )
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ChEBI Ontology
Outgoing 8-Hexanoylneosolaniol (CHEBI:175768) is a trichothecene (CHEBI:55517)
IUPAC Name
[(1S,2R,4S,7R,9R,10R,11S)-11-acetyloxy-2-(acetyloxymethyl)-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] hexanoate
Manual Xref Database
2338811 ChemSpider
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Registry Number Type Source
118143-01-4 CAS Registry Number ChemIDplus