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CHEBI:193896 - 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2-hydroxy-2-methyl-3-oxo-1-phenylpropyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid

ChEBI IDCHEBI:193896
ChEBI Name2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2-hydroxy-2-methyl-3-oxo-1-phenylpropyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC20H27N3O8S
Net Charge0
Average Mass469.516
Monoisotopic Mass469.15189
SMILESCC(O)(C=O)C(SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)c1ccccc1
InChIInChI=1S/C20H27N3O8S/c1-20(31,11-24)17(12-5-3-2-4-6-12)32-10-14(18(28)22-9-16(26)27)23-15(25)8-7-13(21)19(29)30/h2-6,11,13-14,17,31H,7-10,21H2,1H3,(H,22,28)(H,23,25)(H,26,27)(H,29,30)
InChIKeyZJLIGSUNHXUEKY-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
synthetic microbial community (ncbitaxon:3229850) Whole Organism (NCIT:C13413) MetaboLights (MTBLS3129)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2-hydroxy-2-methyl-3-oxo-1-phenylpropyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CHEBI:193896) is a peptide (CHEBI:16670)
IUPAC Name 
2-amino-5-[[1-(carboxymethylamino)-3-(2-hydroxy-2-methyl-3-oxo-1-phenylpropyl)sulanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid