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CHEBI:185941 - 2-amino-4-({2-[(1-carboxy-2-hydroxy-1-methylpropyl)sulfanyl]-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid

ChEBI IDCHEBI:185941
ChEBI Name2-amino-4-({2-[(1-carboxy-2-hydroxy-1-methylpropyl)sulfanyl]-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC15H25N3O9S
Net Charge0
Average Mass423.444
Monoisotopic Mass423.13115
SMILESCC(O)C(C)(SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C15H25N3O9S/c1-7(19)15(2,14(26)27)28-6-9(12(23)17-5-11(21)22)18-10(20)4-3-8(16)13(24)25/h7-9,19H,3-6,16H2,1-2H3,(H,17,23)(H,18,20)(H,21,22)(H,24,25)(H,26,27)
InChIKeyPIRYQYKHABFBIC-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-1-methylpropyl)sulfanyl]-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CHEBI:185941) is a peptide (CHEBI:16670)
IUPAC Name 
2-amino-5-[[3-(2-carboxy-3-hydroxybutan-2-yl)sulanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Manual XrefsDatabases
HMDB0129122HMDB