EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:144134 - Cetraric acid

Default Structure
ChEBI IDCHEBI:144134
ChEBI NameCetraric acid
Stars
Submittermwilliams
DownloadsMolfile
FormulaC20H18O9
Net Charge0
Average Mass402.355
Monoisotopic Mass402.09508
SMILESCCOCc1c(O)c(C(=O)O)c(C)c2c1OC(=O)c1c(C)cc(O)c(C=O)c1O2
InChIInChI=1S/C20H18O9/c1-4-27-7-11-15(23)14(19(24)25)9(3)16-18(11)29-20(26)13-8(2)5-12(22)10(6-21)17(13)28-16/h5-6,22-23H,4,7H2,1-3H3,(H,24,25)
InChIKeySPLUKWYWJOQKMJ-UHFFFAOYSA-N
ChEBI Ontology
Outgoing Relation(s)
Cetraric acid (CHEBI:144134) is a carbonyl compound (CHEBI:36586)