CHEBI:175666 - 8-Pentanoylneosolaniol

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ChEBI Name 8-Pentanoylneosolaniol
ChEBI ID CHEBI:175666
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C24H34O9
Net Charge 0
Average Mass 466.527
Monoisotopic Mass 466.22028
InChI InChI=1S/C24H34O9/c1-6-7-8-18(27)32-16-10-23(11-29-14(3)25)17(9-13(16)2)33-21-19(28)20(31-15(4)26)22(23,5)24(21)12-30-24/h9,16-17,19-21,28H,6-8,10-12H2,1-5H3/t16-,17+,19+,20+,21+,22+,23+,24?/m0/s1
InChIKey QXHICULSTMOREA-GOLADLMOSA-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)CCCC)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-Pentanoylneosolaniol (CHEBI:175666) 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] pentanoate
Manual Xref Database
2338774 ChemSpider
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Registry Number Type Source
116163-74-7 CAS Registry Number ChemIDplus