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CHEBI:169658 - 4-Phenylbutyl glucosinolate

ChEBI IDCHEBI:169658
ChEBI Name4-Phenylbutyl glucosinolate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC17H25NO9S2
Net Charge0
Average Mass451.519
Monoisotopic Mass451.09707
SMILESO=S(=O)(O)O/N=C(\CCCCc1ccccc1)SC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C17H25NO9S2/c19-10-12-14(20)15(21)16(22)17(26-12)28-13(18-27-29(23,24)25)9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7,12,14-17,19-22H,4-5,8-10H2,(H,23,24,25)/b18-13+
InChIKeyPJZFULXMEGMUDK-QGOAFFKASA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
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)
4-Phenylbutyl glucosinolate (CHEBI:169658) is a alkylglucosinolate (CHEBI:36445)
IUPAC Name 
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-5-phenyl-N-sulooxypentanimidothioate
Manual XrefsDatabases
HMDB0038415HMDB
35014573ChemSpider