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CHEBI:193893 - 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[2-(hydroxymethyl)-3-oxo-1-phenylpropyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid

ChEBI IDCHEBI:193893
ChEBI Name2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[2-(hydroxymethyl)-3-oxo-1-phenylpropyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC20H27N3O8S
Net Charge0
Average Mass469.516
Monoisotopic Mass469.15189
SMILESNC(CCC(=O)NC(CSC(c1ccccc1)C(C=O)CO)C(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C20H27N3O8S/c21-14(20(30)31)6-7-16(26)23-15(19(29)22-8-17(27)28)11-32-18(13(9-24)10-25)12-4-2-1-3-5-12/h1-5,9,13-15,18,25H,6-8,10-11,21H2,(H,22,29)(H,23,26)(H,27,28)(H,30,31)
InChIKeyRDVFRNFKMYFILS-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-(hydroxymethyl)-3-oxo-1-phenylpropyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CHEBI:193893) is a peptide (CHEBI:16670)
IUPAC Name 
2-amino-5-[[1-(carboxymethylamino)-3-(2-ormyl-3-hydroxy-1-phenylpropyl)sulanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid