CHEBI:210389 - Neglectine A

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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 Neglectine A
ChEBI ID CHEBI:210389
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C13H22O3
Net Charge 0
Average Mass 226.316
Monoisotopic Mass 226.15689
InChI InChI=1S/C13H22O3/c1-5-7(2)12(14)10-6-15-13-11(10)8(3)9(4)16-13/h7-11,13H,5-6H2,1-4H3/t7-,8-,9+,10+,11-,13-/m1/s1
InChIKey GELKPAAWBZNISO-KCRWSQEUSA-N
SMILES O=C([C@@H]1[C@@H]2[C@@H](O[C@H]([C@H]2C)C)OC1)[C@@H](CC)C
Metabolite of Species Details
Pestalotiopsis neglecta (NCBI:txid173184) See: DOI
ChEBI Ontology
Outgoing Neglectine A (CHEBI:210389) is a furofuran (CHEBI:47790)
IUPAC Name
(2R)-1-[(3R,3aR,4S,5S,6aR)-4,5-dimethyl-2,3,3a,4,5,6a-hexahydrouro[2,3-b]uran-3-yl]-2-methylbutan-1-one