CHEBI:169236 - 4-Deacetylneosolaniol

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 4-Deacetylneosolaniol
ChEBI ID CHEBI:169236
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C17H24O7
Net Charge 0
Average Mass 340.372
Monoisotopic Mass 340.15220
InChI InChI=1S/C17H24O7/c1-8-4-11-16(5-10(8)19,6-22-9(2)18)15(3)13(21)12(20)14(24-11)17(15)7-23-17/h4,10-14,19-21H,5-7H2,1-3H3/t10-,11+,12+,13+,14+,15+,16+,17-/m0/s1
InChIKey FCLYQYOJLQDQNA-BNWDXEGFSA-N
SMILES O1[C@@]2([C@]3([C@@]4([C@](O[C@@]2([C@H](O)[C@H]3O)[H])(C=C([C@@H](O)C4)C)[H])COC(=O)C)C)C1
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
Roles Classification
Biological Role(s): mycotoxin
Poisonous substance produced by fungi.
(via trichothecene )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 4-Deacetylneosolaniol (CHEBI:169236) is a trichothecene (CHEBI:55517)
IUPAC Name
[(1S,2R,4S,7R,9R,10R,11S,12S)-4,10,11-trihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
Manual Xref Database
137649 ChemSpider
View more database links
Registry Number Type Source
74833-39-9 CAS Registry Number ChemIDplus