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CHEBI:168971 - 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2-hydroxy-2-methyl-3-oxo-1-phenylbutyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid

ChEBI IDCHEBI:168971
ChEBI Name2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2-hydroxy-2-methyl-3-oxo-1-phenylbutyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H29N3O8S
Net Charge0
Average Mass483.543
Monoisotopic Mass483.16754
SMILESCC(=O)C(C)(O)C(SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)c1ccccc1
InChIInChI=1S/C21H29N3O8S/c1-12(25)21(2,32)18(13-6-4-3-5-7-13)33-11-15(19(29)23-10-17(27)28)24-16(26)9-8-14(22)20(30)31/h3-7,14-15,18,32H,8-11,22H2,1-2H3,(H,23,29)(H,24,26)(H,27,28)(H,30,31)
InChIKeyLSSVZVNWPFMHGO-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-[(2-hydroxy-2-methyl-3-oxo-1-phenylbutyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CHEBI:168971) is a peptide (CHEBI:16670)
IUPAC Name 
2-amino-5-[[1-(carboxymethylamino)-3-(2-hydroxy-2-methyl-3-oxo-1-phenylbutyl)sulanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Manual XrefsDatabases
HMDB0133696HMDB