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CHEBI:158242 - Ile-Asn-Trp

Default Structure
ChEBI IDCHEBI:158242
ChEBI NameIle-Asn-Trp
Stars
Last Modified20 March 2025
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H29N5O5
Net Charge0
Average Mass431.493
Monoisotopic Mass431.21687
SMILESCC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1cnc2ccccc12)C(=O)O
InChIInChI=1S/C21H29N5O5/c1-3-11(2)18(23)20(29)25-15(9-17(22)27)19(28)26-16(21(30)31)8-12-10-24-14-7-5-4-6-13(12)14/h4-7,10-11,15-16,18,24H,3,8-9,23H2,1-2H3,(H2,22,27)(H,25,29)(H,26,28)(H,30,31)/t11-,15-,16-,18-/m0/s1
InChIKeyQYOGJYIRKACXEP-SLBDDTMCSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Ile-Asn-Trp (CHEBI:158242) is a tripeptide (CHEBI:47923)
IUPAC Name 
(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid