EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:194574 - barettin

Default Structure
ChEBI IDCHEBI:194574
ChEBI Namebarettin
Stars
DefinitionNatural compound belonging to the class of alpha amino acids and derivatives, found in Geodia barretti
Last Modified27 September 2023
Submitterntejera
DownloadsMolfile
FormulaC17H19BrN6O2
Net Charge0
Average Mass419.283
Monoisotopic Mass418.07529
SMILESN=C(N)NCCC[C@@H]1NC(=O)/C(=C/c2cnc3cc(Br)ccc23)NC1=O
InChIInChI=1S/C17H19BrN6O2/c18-10-3-4-11-9(8-22-13(11)7-10)6-14-16(26)23-12(15(25)24-14)2-1-5-21-17(19)20/h3-4,6-8,12,22H,1-2,5H2,(H,23,26)(H,24,25)(H4,19,20,21)/b14-6-/t12-/m0/s1
InChIKeyYYFNNPXWRXQUPR-JVXNRYDGSA-N
Wikipedia
Species of MetaboliteComponentSourceComments
Geodia barretti- PubMed (15043412)
ChEBI Ontology
Outgoing Relation(s)
barettin (CHEBI:194574) is a organic molecular entity (CHEBI:50860)
IUPAC Name 
2-[3-[(2S,5Z)-5-[(6-bromo-1H-indol-3-yl)methylidene]-3,6-dioxopiperazin-2-yl]propyl]guanidine
Manual XrefsDatabases
BarettinWikipedia
C00026638KNApSAcK
Citations