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CHEBI:226997 - Asperitaconic acid A

Default Structure
ChEBI IDCHEBI:226997
ChEBI NameAsperitaconic acid A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC12H20O5
Net Charge0
Average Mass244.287
Monoisotopic Mass244.13107
SMILESC=C(C(=O)O)[C@H](CCCCCCO)C(=O)OC
InChIInChI=1S/C12H20O5/c1-9(11(14)15)10(12(16)17-2)7-5-3-4-6-8-13/h10,13H,1,3-8H2,2H3,(H,14,15)/t10-/m0/s1
InChIKeyCPKOINXTFBNYMW-JTQLQIEISA-N
Species of MetaboliteComponentSourceComments
Aspergillus niger (ncbitaxon:5061) - PubMed (29973682)
ChEBI Ontology
Outgoing Relation(s)
Asperitaconic acid A (CHEBI:226997) is a carbonyl compound (CHEBI:36586)
IUPAC Name 
(3S)-9-hydroxy-3-methoxycarbonyl-2-methylidenenonanoic acid
Manual XrefsDatabases
71048468ChemSpider