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CHEBI:58980 - N-(2,4,6-trinitrophenyl)-βAlaGlyGly

Default Structure
ChEBI IDCHEBI:58980
ChEBI NameN-(2,4,6-trinitrophenyl)-βAlaGlyGly
Stars
ASCII NameN-(2,4,6-trinitrophenyl)-betaAlaGlyGly
DefinitionA tripeptide consisting of βAlaGlyGly with a 2,4,6-trinitrophenyl) substituent on the nitrogen of β-alanine.
Last Modified26 February 2010
Submitterzjosephs
DownloadsMolfile
FormulaC13H14N6O10
Net Charge0
Average Mass414.287
Monoisotopic Mass414.07714
SMILESO=C(O)CNC(=O)CNC(=O)CCNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C13H14N6O10/c20-10(15-5-11(21)16-6-12(22)23)1-2-14-13-8(18(26)27)3-7(17(24)25)4-9(13)19(28)29/h3-4,14H,1-2,5-6H2,(H,15,20)(H,16,21)(H,22,23)
InChIKeyGDKHLUDEBZXPQT-UHFFFAOYSA-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)
N-(2,4,6-trinitrophenyl)-βAlaGlyGly (CHEBI:58980) is a tripeptide (CHEBI:47923)
IUPAC Name 
N-(2,4,6-trinitrophenyl)-β-alanylglycylglycine
Citations