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CHEBI:2881 - asperuloside

ChEBI IDCHEBI:2881
ChEBI Nameasperuloside
Stars
DefinitionA iridoid monoterpenoid glycoside isolated from Galium verum.
Last Modified28 July 2014
DownloadsMolfile
FormulaC18H22O11
Net Charge0
Average Mass414.363
Monoisotopic Mass414.11621
SMILES[H][C@@]12C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@]1([H])C(COC(C)=O)=C[C@]2([H])OC3=O
InChIInChI=1S/C18H22O11/c1-6(20)25-4-7-2-9-12-8(16(24)27-9)5-26-17(11(7)12)29-18-15(23)14(22)13(21)10(3-19)28-18/h2,5,9-15,17-19,21-23H,3-4H2,1H3/t9-,10+,11+,12-,13+,14-,15+,17-,18-/m0/s1
InChIKeyIBIPGYWNOBGEMH-DILZHRMZSA-N
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
asperuloside (CHEBI:2881) has role metabolite (CHEBI:25212)
asperuloside (CHEBI:2881) is a acetate ester (CHEBI:47622)
asperuloside (CHEBI:2881) is a iridoid monoterpenoid (CHEBI:50563)
asperuloside (CHEBI:2881) is a monosaccharide derivative (CHEBI:63367)
asperuloside (CHEBI:2881) is a β-D-glucoside (CHEBI:22798)
asperuloside (CHEBI:2881) is a γ-lactone (CHEBI:37581)
IUPAC Name 
[(2aS,4aS,5S,7bS)-5-(β-D-glucopyranosyloxy)-1-oxo-2a,4a,5,7b-tetrahydro-1H-2,6-dioxacyclopenta[cd]inden-4-yl]methyl acetate
Manual XrefsDatabases
C09769KEGG COMPOUND
JP2009209088Patent
C00003072KNApSAcK
Registry NumbersSources
Reaxys:1302815Reaxys
CAS:14259-45-1KEGG COMPOUND
CAS:14259-45-1ChemIDplus
Citations