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CHEBI:168936 - 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(3-oxo-1-phenylpropyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid

ChEBI IDCHEBI:168936
ChEBI Name2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(3-oxo-1-phenylpropyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC19H25N3O7S
Net Charge0
Average Mass439.490
Monoisotopic Mass439.14132
SMILESNC(CCC(=O)NC(CSC(CC=O)c1ccccc1)C(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C19H25N3O7S/c20-13(19(28)29)6-7-16(24)22-14(18(27)21-10-17(25)26)11-30-15(8-9-23)12-4-2-1-3-5-12/h1-5,9,13-15H,6-8,10-11,20H2,(H,21,27)(H,22,24)(H,25,26)(H,28,29)
InChIKeyOOFSDLPAAPKBNR-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
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-[(3-oxo-1-phenylpropyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CHEBI:168936) is a peptide (CHEBI:16670)
IUPAC Name 
2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-(3-oxo-1-phenylpropyl)sulanylpropan-2-yl]amino]-5-oxopentanoic acid
Manual XrefsDatabases
HMDB0135282HMDB