EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:168516 - (S)-2-Hydroxy-2-phenylacetonitrile O-[b-D-apiosyl-(1->2)-b-D-glucoside]

ChEBI IDCHEBI:168516
ChEBI Name(S)-2-Hydroxy-2-phenylacetonitrile O-[b-D-apiosyl-(1->2)-b-D-glucoside]
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC19H25NO10
Net Charge0
Average Mass427.406
Monoisotopic Mass427.14785
SMILESN#CC(OC1OC(CO)C(O)C(O)C1OC1OCC(O)(CO)C1O)c1ccccc1
InChIInChI=1S/C19H25NO10/c20-6-11(10-4-2-1-3-5-10)28-17-15(14(24)13(23)12(7-21)29-17)30-18-16(25)19(26,8-22)9-27-18/h1-5,11-18,21-26H,7-9H2
InChIKeyUXSSAGLYQCOTML-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
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)
(S)-2-Hydroxy-2-phenylacetonitrile O-[b-D-apiosyl-(1->2)-b-D-glucoside] (CHEBI:168516) is a cyanogenic glycoside (CHEBI:23436)
IUPAC Name 
2-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-phenylacetonitrile
Manual XrefsDatabases
HMDB0036334HMDB