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CHEBI:186008 - 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[2-hydroxy-3-(4-methoxyphenyl)-3-oxo-1-phenylpropyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid

ChEBI IDCHEBI:186008
ChEBI Name2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[2-hydroxy-3-(4-methoxyphenyl)-3-oxo-1-phenylpropyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H31N3O9S
Net Charge0
Average Mass561.613
Monoisotopic Mass561.17810
SMILESCOc1ccc(C(=O)C(O)C(SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C26H31N3O9S/c1-38-17-9-7-15(8-10-17)22(33)23(34)24(16-5-3-2-4-6-16)39-14-19(25(35)28-13-21(31)32)29-20(30)12-11-18(27)26(36)37/h2-10,18-19,23-24,34H,11-14,27H2,1H3,(H,28,35)(H,29,30)(H,31,32)(H,36,37)
InChIKeyQAKYFDRGVDDPRP-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-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[2-hydroxy-3-(4-methoxyphenyl)-3-oxo-1-phenylpropyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CHEBI:186008) is a peptide (CHEBI:16670)
IUPAC Name 
2-amino-5-[[1-(carboxymethylamino)-3-[2-hydroxy-3-(4-methoxyphenyl)-3-oxo-1-phenylpropyl]sulanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Manual XrefsDatabases
HMDB0135628HMDB