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CHEBI:204455 - JBIR-81

ChEBI IDCHEBI:204455
ChEBI NameJBIR-81
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SubmitterMetaboLights
DownloadsMolfile
FormulaC24H34N4O3
Net Charge0
Average Mass426.561
Monoisotopic Mass426.26309
SMILESCC(=O)NC(C(=O)N(C)C(CC(C)C)C(=O)N/C=C\c1cnc2ccccc12)C(C)C
InChIInChI=1S/C24H34N4O3/c1-15(2)13-21(28(6)24(31)22(16(3)4)27-17(5)29)23(30)25-12-11-18-14-26-20-10-8-7-9-19(18)20/h7-12,14-16,21-22,26H,13H2,1-6H3,(H,25,30)(H,27,29)/b12-11-
InChIKeyIODNETMCEHQSGF-QXMHVHEDSA-N
Species of MetaboliteComponentSourceComments
Aspergillusspecies (ncbitaxon:5065) - PubMed (20531436)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
JBIR-81 (CHEBI:204455) is a dipeptide (CHEBI:46761)
IUPAC Name 
2-[(2-acetamido-3-methylbutanoyl)-methylamino]-N-[(Z)-2-(1H-indol-3-yl)ethenyl]-4-methylpentanamide
Manual XrefsDatabases
27024995ChemSpider