EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:133219 - methyl tuberonate

ChEBI IDCHEBI:133219
ChEBI Namemethyl tuberonate
Stars
DefinitionA methyl ester derived from tuberonic acid.
Last Modified1 March 2017
Submittermwilliams
DownloadsMolfile
FormulaC13H20O4
Net Charge0
Average Mass240.299
Monoisotopic Mass240.13616
SMILESCOC(=O)C[C@H]1CCC(=O)[C@H]1C/C=C\CCO
InChIInChI=1S/C13H20O4/c1-17-13(16)9-10-6-7-12(15)11(10)5-3-2-4-8-14/h2-3,10-11,14H,4-9H2,1H3/b3-2-/t10-,11+/m1/s1
InChIKeyXCZTYYQNVNLGKI-UZAOFVRNSA-N
Species of MetaboliteComponentSourceComments
Solanum lycopersicum (ncbitaxon:4081)
fruit (BTO:0000486) MetaboLights (MTBLS109)
fruit (BTO:0000486) MetaboLights (MTBLS111)
fruit (BTO:0000486) MetaboLights (MTBLS110)
fruit (BTO:0000486) MetaboLights (MTBLS108)
fruit (BTO:0000486) DOI (10.1007/s11306-014-0728-9)
fruit (BTO:0000486) MetaboLights (MTBLS107)
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
methyl tuberonate (CHEBI:133219) has functional parent tuberonic acid (CHEBI:133220)
methyl tuberonate (CHEBI:133219) has role plant metabolite (CHEBI:76924)
methyl tuberonate (CHEBI:133219) is a cyclopentanones (CHEBI:36140)
methyl tuberonate (CHEBI:133219) is a homoallylic alcohol (CHEBI:134362)
methyl tuberonate (CHEBI:133219) is a methyl ester (CHEBI:25248)
methyl tuberonate (CHEBI:133219) is a primary alcohol (CHEBI:15734)
IUPAC Name 
methyl {(1R,2S)-2-[(2Z)-5-hydroxypent-2-en-1-yl]-3-oxocyclopentyl}acetate
Registry NumbersSources
Reaxys:8267807Reaxys