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CHEBI:169344 - 2-amino-4-({2-[(1-carboxy-2-hydroxy-1-methyl-2-phenylethyl)sulfanyl]-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid

ChEBI IDCHEBI:169344
ChEBI Name2-amino-4-({2-[(1-carboxy-2-hydroxy-1-methyl-2-phenylethyl)sulfanyl]-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC20H27N3O9S
Net Charge0
Average Mass485.515
Monoisotopic Mass485.14680
SMILESCC(SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)(C(=O)O)C(O)c1ccccc1
InChIInChI=1S/C20H27N3O9S/c1-20(19(31)32,16(27)11-5-3-2-4-6-11)33-10-13(17(28)22-9-15(25)26)23-14(24)8-7-12(21)18(29)30/h2-6,12-13,16,27H,7-10,21H2,1H3,(H,22,28)(H,23,24)(H,25,26)(H,29,30)(H,31,32)
InChIKeyHCPQEZGAJBYIHX-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-({2-[(1-carboxy-2-hydroxy-1-methyl-2-phenylethyl)sulfanyl]-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CHEBI:169344) is a peptide (CHEBI:16670)
IUPAC Name 
2-amino-5-[[3-(2-carboxy-1-hydroxy-1-phenylpropan-2-yl)sulanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Manual XrefsDatabases
HMDB0133670HMDB