EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:210018 - Ethyl 8-hydroxyhexylitaconate

Default Structure
ChEBI IDCHEBI:210018
ChEBI NameEthyl 8-hydroxyhexylitaconate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC13H22O5
Net Charge0
Average Mass258.314
Monoisotopic Mass258.14672
SMILESC=C(C(=O)O)[C@@H](CCCC(O)CC)C(=O)OCC
InChIInChI=1S/C13H22O5/c1-4-10(14)7-6-8-11(9(3)12(15)16)13(17)18-5-2/h10-11,14H,3-8H2,1-2H3,(H,15,16)/t10?,11-/m1/s1
InChIKeyBEDDNWWRKODZNI-RRKGBCIJSA-N
Species of MetaboliteComponentSourceComments
Penicillium antarcticum (ncbitaxon:416450) - PubMed (32260516)
ChEBI Ontology
Outgoing Relation(s)
Ethyl 8-hydroxyhexylitaconate (CHEBI:210018) is a carbonyl compound (CHEBI:36586)
IUPAC Name 
(3R)-3-ethoxycarbonyl-7-hydroxy-2-methylidenenonanoic acid
Manual XrefsDatabases
82223966ChemSpider