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CHEBI:185970 - 2-amino-4-({2-[(1-carboxy-2-hydroxy-2-phenylethyl)sulfanyl]-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid

ChEBI IDCHEBI:185970
ChEBI Name2-amino-4-({2-[(1-carboxy-2-hydroxy-2-phenylethyl)sulfanyl]-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC19H25N3O9S
Net Charge0
Average Mass471.488
Monoisotopic Mass471.13115
SMILESNC(CCC(=O)NC(CSC(C(=O)O)C(O)c1ccccc1)C(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C19H25N3O9S/c20-11(18(28)29)6-7-13(23)22-12(17(27)21-8-14(24)25)9-32-16(19(30)31)15(26)10-4-2-1-3-5-10/h1-5,11-12,15-16,26H,6-9,20H2,(H,21,27)(H,22,23)(H,24,25)(H,28,29)(H,30,31)
InChIKeyDFQJEOHFPWLUOY-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
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-2-phenylethyl)sulfanyl]-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CHEBI:185970) is a peptide (CHEBI:16670)
IUPAC Name 
2-amino-5-[[3-(1-carboxy-2-hydroxy-2-phenylethyl)sulanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Manual XrefsDatabases
HMDB0126550HMDB