EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:217777 - Pestalotiotone A

ChEBI IDCHEBI:217777
ChEBI NamePestalotiotone A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H36O5
Net Charge0
Average Mass380.525
Monoisotopic Mass380.25627
SMILESCC[C@H](C)C[C@H](C)[C@@H](O)[C@@H](C)/C=C(\C)[C@@H](O)[C@@H](C)c1cc(O)c(C)c(=O)o1
InChIInChI=1S/C22H36O5/c1-8-12(2)9-13(3)20(24)14(4)10-15(5)21(25)17(7)19-11-18(23)16(6)22(26)27-19/h10-14,17,20-21,23-25H,8-9H2,1-7H3/b15-10+/t12-,13-,14-,17-,20+,21+/m0/s1
InChIKeyHKDIFJFYZMZJPA-MNCKKETGSA-N
Species of MetaboliteComponentSourceComments
Pestalotiopsis (ncbitaxon:37840) - DOI (10.1016/j.tetlet.2017.11.045)
ChEBI Ontology
Outgoing Relation(s)
Pestalotiotone A (CHEBI:217777) is a terpene lactone (CHEBI:37668)
IUPAC Name 
6-[(E,2R,3S,6S,7R,8S,10S)-3,7-dihydroxy-4,6,8,10-tetramethyldodec-4-en-2-yl]-4-hydroxy-3-methylpyran-2-one
Manual XrefsDatabases
78439401ChemSpider