EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:168580 - 3,4,5-trihydroxy-6-{[8-methoxy-6-(3-methylbut-2-en-1-yl)-2-oxo-2H-chromen-7-yl]oxy}oxane-2-carboxylic acid

ChEBI IDCHEBI:168580
ChEBI Name3,4,5-trihydroxy-6-{[8-methoxy-6-(3-methylbut-2-en-1-yl)-2-oxo-2H-chromen-7-yl]oxy}oxane-2-carboxylic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H24O10
Net Charge0
Average Mass436.413
Monoisotopic Mass436.13695
SMILESCOc1c(OC2OC(C(=O)O)C(O)C(O)C2O)c(CC=C(C)C)cc2ccc(=O)oc12
InChIInChI=1S/C21H24O10/c1-9(2)4-5-10-8-11-6-7-12(22)29-16(11)19(28-3)17(10)30-21-15(25)13(23)14(24)18(31-21)20(26)27/h4,6-8,13-15,18,21,23-25H,5H2,1-3H3,(H,26,27)
InChIKeyXLSYJPODJQVHCI-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-{[8-methoxy-6-(3-methylbut-2-en-1-yl)-2-oxo-2H-chromen-7-yl]oxy}oxane-2-carboxylic acid (CHEBI:168580) is a coumarins (CHEBI:23403)
3,4,5-trihydroxy-6-{[8-methoxy-6-(3-methylbut-2-en-1-yl)-2-oxo-2H-chromen-7-yl]oxy}oxane-2-carboxylic acid (CHEBI:168580) is a glycoside (CHEBI:24400)
IUPAC Name 
3,4,5-trihydroxy-6-[8-methoxy-6-(3-methylbut-2-enyl)-2-oxochromen-7-yl]oxyoxane-2-carboxylic acid
Manual XrefsDatabases
HMDB0128651HMDB