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CHEBI:193913 - 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2-hydroxy-5-oxo-1,7-diphenylheptyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid

ChEBI IDCHEBI:193913
ChEBI Name2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2-hydroxy-5-oxo-1,7-diphenylheptyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H37N3O8S
Net Charge0
Average Mass587.695
Monoisotopic Mass587.23014
SMILESNC(CCC(=O)NC(CSC(c1ccccc1)C(O)CCC(=O)CCc1ccccc1)C(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C29H37N3O8S/c30-22(29(39)40)14-16-25(35)32-23(28(38)31-17-26(36)37)18-41-27(20-9-5-2-6-10-20)24(34)15-13-21(33)12-11-19-7-3-1-4-8-19/h1-10,22-24,27,34H,11-18,30H2,(H,31,38)(H,32,35)(H,36,37)(H,39,40)
InChIKeyMSPVIJHBTIEQHK-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-5-oxo-1,7-diphenylheptyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CHEBI:193913) is a peptide (CHEBI:16670)
IUPAC Name 
2-amino-5-[[1-(carboxymethylamino)-3-(2-hydroxy-5-oxo-1,7-diphenylheptyl)sulanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid