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CHEBI:192049 - Mandelonitrile rutinoside

ChEBI IDCHEBI:192049
ChEBI NameMandelonitrile rutinoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC20H27NO10
Net Charge0
Average Mass441.433
Monoisotopic Mass441.16350
SMILESCC1OC(OCC2OC(OC(C#N)c3ccccc3)C(O)C(O)C2O)C(O)C(O)C1O
InChIInChI=1S/C20H27NO10/c1-9-13(22)15(24)17(26)19(29-9)28-8-12-14(23)16(25)18(27)20(31-12)30-11(7-21)10-5-3-2-4-6-10/h2-6,9,11-20,22-27H,8H2,1H3
InChIKeyQSPJUYWAUZTHLP-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Populus trichocarpa (ncbitaxon:3694) root (BTO:0001188) MetaboLights (MTBLS4196)
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)
Mandelonitrile rutinoside (CHEBI:192049) is a cyanogenic glycoside (CHEBI:23436)
IUPAC Name 
2-phenyl-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyacetonitrile
Manual XrefsDatabases
HMDB0032803HMDB