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CHEBI:227002 - Asperitaconic acid B

Default Structure
ChEBI IDCHEBI:227002
ChEBI NameAsperitaconic acid B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC13H20O6
Net Charge0
Average Mass272.297
Monoisotopic Mass272.12599
SMILESC=C(C(=O)O)[C@H](CCCCCCOC(C)=O)C(=O)O
InChIInChI=1S/C13H20O6/c1-9(12(15)16)11(13(17)18)7-5-3-4-6-8-19-10(2)14/h11H,1,3-8H2,2H3,(H,15,16)(H,17,18)/t11-/m0/s1
InChIKeyKGTVAJSWHXHSPP-NSHDSACASA-N
Species of MetaboliteComponentSourceComments
Aspergillus niger (ncbitaxon:5061) - PubMed (29973682)
ChEBI Ontology
Outgoing Relation(s)
Asperitaconic acid B (CHEBI:227002) is a carbonyl compound (CHEBI:36586)
IUPAC Name 
(2S)-2-(6-acetyloxyhexyl)-3-methylidenebutanedioic acid
Manual XrefsDatabases
71048469ChemSpider