EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:204521 - 3,5-Dihydro-3-oxo ML-236C

ChEBI IDCHEBI:204521
ChEBI Name3,5-Dihydro-3-oxo ML-236C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC18H26O4
Net Charge0
Average Mass306.402
Monoisotopic Mass306.18311
SMILESC[C@H]1C(=O)C=C2CCCC[C@@H]2[C@H]1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C18H26O4/c1-11-15(7-6-14-9-13(19)10-18(21)22-14)16-5-3-2-4-12(16)8-17(11)20/h8,11,13-16,19H,2-7,9-10H2,1H3/t11-,13-,14-,15+,16+/m1/s1
InChIKeyUXKPJFAFIVQXBC-XJBGLIRHSA-N
Species of MetaboliteComponentSourceComments
Penicillium javanicum (ncbitaxon:28578) - PubMed (15387665)
ChEBI Ontology
Outgoing Relation(s)
3,5-Dihydro-3-oxo ML-236C (CHEBI:204521) is a δ-lactone (CHEBI:18946)
IUPAC Name 
(4R,6R)-6-[2-[(1R,2R,8aR)-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one
Manual XrefsDatabases
9349345ChemSpider