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CHEBI:193894 - 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[1-(3-hydroxyphenyl)-2-methyl-3-oxopropyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid

ChEBI IDCHEBI:193894
ChEBI Name2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[1-(3-hydroxyphenyl)-2-methyl-3-oxopropyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC20H27N3O8S
Net Charge0
Average Mass469.516
Monoisotopic Mass469.15189
SMILESCC(C=O)C(SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)c1cccc(O)c1
InChIInChI=1S/C20H27N3O8S/c1-11(9-24)18(12-3-2-4-13(25)7-12)32-10-15(19(29)22-8-17(27)28)23-16(26)6-5-14(21)20(30)31/h2-4,7,9,11,14-15,18,25H,5-6,8,10,21H2,1H3,(H,22,29)(H,23,26)(H,27,28)(H,30,31)
InChIKeyUQTLEQZGZJYCNN-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-{[1-(3-hydroxyphenyl)-2-methyl-3-oxopropyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CHEBI:193894) is a peptide (CHEBI:16670)
IUPAC Name 
2-amino-5-[[1-(carboxymethylamino)-3-[1-(3-hydroxyphenyl)-2-methyl-3-oxopropyl]sulanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid