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CHEBI:187352 - 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[2-hydroxy-3-(4-hydroxy-2-methoxyphenyl)-1-phenylpropyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid

ChEBI IDCHEBI:187352
ChEBI Name2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[2-hydroxy-3-(4-hydroxy-2-methoxyphenyl)-1-phenylpropyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H33N3O9S
Net Charge0
Average Mass563.629
Monoisotopic Mass563.19375
SMILESCOc1cc(O)ccc1CC(O)C(SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)c1ccccc1
InChIInChI=1S/C26H33N3O9S/c1-38-21-12-17(30)8-7-16(21)11-20(31)24(15-5-3-2-4-6-15)39-14-19(25(35)28-13-23(33)34)29-22(32)10-9-18(27)26(36)37/h2-8,12,18-20,24,30-31H,9-11,13-14,27H2,1H3,(H,28,35)(H,29,32)(H,33,34)(H,36,37)
InChIKeyJNRIFFHOEPGQHL-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-hydroxy-2-methoxyphenyl)-1-phenylpropyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CHEBI:187352) is a peptide (CHEBI:16670)
IUPAC Name 
2-amino-5-[[1-(carboxymethylamino)-3-[2-hydroxy-3-(4-hydroxy-2-methoxyphenyl)-1-phenylpropyl]sulanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Manual XrefsDatabases
HMDB0130358HMDB