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CHEBI:16065 - scopolin

ChEBI IDCHEBI:16065
ChEBI Namescopolin
Stars
DefinitionA member of the class of coumarins that is scopoletin attached to a β-D-glucopyranosyl residue at position 7 via a glycosidic linkage.
Secondary ChEBI IDsCHEBI:9058, CHEBI:15068, CHEBI:26612
Last Modified13 November 2017
DownloadsMolfile
FormulaC16H18O9
Net Charge0
Average Mass354.311
Monoisotopic Mass354.09508
SMILESCOc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1
InChIKeySGTCGCCQZOUMJJ-YMILTQATSA-N
Wikipedia
Species of MetaboliteComponentSourceComments
Acer saccharum (ncbitaxon:4024) bark (BTO:0001301) PubMed (22032697) The air-dried powder of the bark was extracted by maceration with methanol
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
scopolin (CHEBI:16065) has functional parent scopoletin (CHEBI:17488)
scopolin (CHEBI:16065) has role plant metabolite (CHEBI:76924)
scopolin (CHEBI:16065) is a coumarins (CHEBI:23403)
scopolin (CHEBI:16065) is a monosaccharide derivative (CHEBI:63367)
scopolin (CHEBI:16065) is a β-D-glucoside (CHEBI:22798)
IUPAC Name 
6-methoxy-2-oxo-2H-chromen-7-yl β-D-glucopyranoside
Synonyms  Source
ScopolinKEGG COMPOUND
7-(beta-D-glucopyranosoyloxy)-6-methoxy-2H-1-benzopyran-2-oneChEBI
UniProt Name  Source
scopolinUniProt
Manual XrefsDatabases
C01527KEGG COMPOUND
C01527KEGG COMPOUND
C00002500KNApSAcK
SCOPOLINMetaCyc
ScopolinWikipedia
Registry NumbersSources
Reaxys:50851Reaxys
CAS:531-44-2KEGG COMPOUND
CAS:531-44-2ChemIDplus
Citations