EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:168650 - 3,4,5-trihydroxy-6-{[3-(4-methoxy-1-benzofuran-5-yl)-3-oxopropanoyl]oxy}oxane-2-carboxylic acid

ChEBI IDCHEBI:168650
ChEBI Name3,4,5-trihydroxy-6-{[3-(4-methoxy-1-benzofuran-5-yl)-3-oxopropanoyl]oxy}oxane-2-carboxylic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC18H18O11
Net Charge0
Average Mass410.331
Monoisotopic Mass410.08491
SMILESCOc1c(C(=O)CC(=O)OC2OC(C(=O)O)C(O)C(O)C2O)ccc2occc12
InChIInChI=1S/C18H18O11/c1-26-15-7(2-3-10-8(15)4-5-27-10)9(19)6-11(20)28-18-14(23)12(21)13(22)16(29-18)17(24)25/h2-5,12-14,16,18,21-23H,6H2,1H3,(H,24,25)
InChIKeyPWUOHQBVIUXKMZ-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
3,4,5-trihydroxy-6-{[3-(4-methoxy-1-benzofuran-5-yl)-3-oxopropanoyl]oxy}oxane-2-carboxylic acid (CHEBI:168650) is a glucosiduronic acid (CHEBI:24302)
IUPAC Name 
3,4,5-trihydroxy-6-[3-(4-methoxy-1-benzouran-5-yl)-3-oxopropanoyl]oxyoxane-2-carboxylic acid
Manual XrefsDatabases
HMDB0129404HMDB