EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:205728 - Iqalisetin A

ChEBI IDCHEBI:205728
ChEBI NameIqalisetin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC17H23NO4
Net Charge0
Average Mass305.374
Monoisotopic Mass305.16271
SMILESC[C@@H]1NC(=O)/C(=C(\O)[C@H]2[C@@H]3CC[C@H](O)C[C@H]3C=C[C@H]2C)C1=O
InChIInChI=1S/C17H23NO4/c1-8-3-4-10-7-11(19)5-6-12(10)13(8)16(21)14-15(20)9(2)18-17(14)22/h3-4,8-13,19,21H,5-7H2,1-2H3,(H,18,22)/b16-14-/t8-,9+,10-,11+,12-,13-/m1/s1
InChIKeyHZZIDRVMYJTNSW-BDPGKVGZSA-N
Species of MetaboliteComponentSourceComments
Tolypocladiumspecies (ncbitaxon:1856741) - DOI (10.1139/cjc-2015-0439)
ChEBI Ontology
Outgoing Relation(s)
Iqalisetin A (CHEBI:205728) is a pyrrolidinone (CHEBI:38275)
IUPAC Name 
(3Z,5S)-3-[[(1R,2R,4aS,6S,8aR)-6-hydroxy-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-hydroxymethylidene]-5-methylpyrrolidine-2,4-dione
Manual XrefsDatabases
58197032ChemSpider