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CHEBI:38130 - brussalexin A

ChEBI IDCHEBI:38130
ChEBI Namebrussalexin A
Stars
Last Modified8 August 2007
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC13H14N2OS
Net Charge0
Average Mass246.335
Monoisotopic Mass246.08268
SMILESC=CCNC(=O)SCc1cnc2ccccc12
InChIInChI=1S/C13H14N2OS/c1-2-7-14-13(16)17-9-10-8-15-12-6-4-3-5-11(10)12/h2-6,8,15H,1,7,9H2,(H,14,16)
InChIKeyOBOJQFIBBALTIN-UHFFFAOYSA-N
Roles Classification
Biological Role:
phytoalexin  A toxin made by a plant that acts against an organism attacking it.
ChEBI Ontology
Outgoing Relation(s)
brussalexin A (CHEBI:38130) is a indole phytoalexin (CHEBI:24797)
brussalexin A (CHEBI:38130) is a monothiocarbamic ester (CHEBI:38128)
IUPAC Name 
S-(1H-indol-3-ylmethyl) prop-2-en-1-ylcarbamothioate
Synonyms  Source
S-(1H-indol-3-ylmethyl) prop-2-en-1-ylthiocarbamateIUPAC
S-(1H-indol-3-ylmethyl) allylthiocarbamateChEBI