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CHEBI:186533 - 2-amino-4-{[2-({4-[5-(2-carboxy-2-hydroxyethyl)-2-hydroxyphenyl]-3-hydroxy-2-methylbutan-2-yl}sulfanyl)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid

ChEBI IDCHEBI:186533
ChEBI Name2-amino-4-{[2-({4-[5-(2-carboxy-2-hydroxyethyl)-2-hydroxyphenyl]-3-hydroxy-2-methylbutan-2-yl}sulfanyl)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H35N3O11S
Net Charge0
Average Mass573.621
Monoisotopic Mass573.19923
SMILESCC(C)(SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(O)Cc1cc(CC(O)C(=O)O)ccc1O
InChIInChI=1S/C24H35N3O11S/c1-24(2,18(30)9-13-7-12(3-5-16(13)28)8-17(29)23(37)38)39-11-15(21(34)26-10-20(32)33)27-19(31)6-4-14(25)22(35)36/h3,5,7,14-15,17-18,28-30H,4,6,8-11,25H2,1-2H3,(H,26,34)(H,27,31)(H,32,33)(H,35,36)(H,37,38)
InChIKeyGJKZQNHVAICIDG-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-({4-[5-(2-carboxy-2-hydroxyethyl)-2-hydroxyphenyl]-3-hydroxy-2-methylbutan-2-yl}sulfanyl)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid (CHEBI:186533) is a peptide (CHEBI:16670)
IUPAC Name 
2-amino-5-[[3-[4-[5-(2-carboxy-2-hydroxyethyl)-2-hydroxyphenyl]-3-hydroxy-2-methylbutan-2-yl]sulanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Manual XrefsDatabases
HMDB0133280HMDB