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CHEBI:185490 - 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[3-hydroxy-4-(7-methoxy-2-oxo-2H-chromen-8-yl)-2-methylbutan-2-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid

ChEBI IDCHEBI:185490
ChEBI Name2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[3-hydroxy-4-(7-methoxy-2-oxo-2H-chromen-8-yl)-2-methylbutan-2-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H33N3O10S
Net Charge0
Average Mass567.617
Monoisotopic Mass567.18867
SMILESCOc1ccc2ccc(=O)oc2c1CC(O)C(C)(C)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C25H33N3O10S/c1-25(2,18(29)10-14-17(37-3)7-4-13-5-9-21(33)38-22(13)14)39-12-16(23(34)27-11-20(31)32)28-19(30)8-6-15(26)24(35)36/h4-5,7,9,15-16,18,29H,6,8,10-12,26H2,1-3H3,(H,27,34)(H,28,30)(H,31,32)(H,35,36)
InChIKeyWPORXGJRUGXCEW-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-{[3-hydroxy-4-(7-methoxy-2-oxo-2H-chromen-8-yl)-2-methylbutan-2-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CHEBI:185490) is a peptide (CHEBI:16670)
IUPAC Name 
2-amino-5-[[1-(carboxymethylamino)-3-[3-hydroxy-4-(7-methoxy-2-oxochromen-8-yl)-2-methylbutan-2-yl]sulanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Manual XrefsDatabases
HMDB0132694HMDB