EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:213952 - (S)-isoochracinate A1

ChEBI IDCHEBI:213952
ChEBI Name(S)-isoochracinate A1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC11H10O5
Net Charge0
Average Mass222.196
Monoisotopic Mass222.05282
SMILESCOC(=O)C[C@@H]1OC(=O)c2c(O)cccc21
InChIInChI=1S/C11H10O5/c1-15-9(13)5-8-6-3-2-4-7(12)10(6)11(14)16-8/h2-4,8,12H,5H2,1H3/t8-/m0/s1
InChIKeyXJDPLHFMBSHYTB-QMMMGPOBSA-N
Species of MetaboliteComponentSourceComments
Alternaria (ncbitaxon:5598) - PubMed (30110969)
ChEBI Ontology
Outgoing Relation(s)
(S)-isoochracinate A1 (CHEBI:213952) is a benzofurans (CHEBI:35259)
IUPAC Name 
methyl 2-[(1S)-4-hydroxy-3-oxo-1H-2-benzouran-1-yl]acetate
Manual XrefsDatabases
71044384ChemSpider