EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:169019 - 3-(1,1-Dimethylallyl)scopoletin 7-glucoside

ChEBI IDCHEBI:169019
ChEBI Name3-(1,1-Dimethylallyl)scopoletin 7-glucoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H26O9
Net Charge0
Average Mass422.430
Monoisotopic Mass422.15768
SMILESC=CC(C)(C)c1cc2cc(OC)c(OC3OC(CO)C(O)C(O)C3O)cc2oc1=O
InChIInChI=1S/C21H26O9/c1-5-21(2,3)11-6-10-7-13(27-4)14(8-12(10)28-19(11)26)29-20-18(25)17(24)16(23)15(9-22)30-20/h5-8,15-18,20,22-25H,1,9H2,2-4H3
InChIKeyUSJIZVPRNYRDEY-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-(1,1-Dimethylallyl)scopoletin 7-glucoside (CHEBI:169019) is a coumarins (CHEBI:23403)
3-(1,1-Dimethylallyl)scopoletin 7-glucoside (CHEBI:169019) is a glycoside (CHEBI:24400)
IUPAC Name 
6-methoxy-3-(2-methylbut-3-en-2-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
Manual XrefsDatabases
HMDB0032853HMDB