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CHEBI:193918 - 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(1-{2,6-dihydroxy-4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl}-2-hydroxy-3-methylbutyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid

ChEBI IDCHEBI:193918
ChEBI Name2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(1-{2,6-dihydroxy-4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl}-2-hydroxy-3-methylbutyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H37N3O10S
Net Charge0
Average Mass619.693
Monoisotopic Mass619.21997
SMILESCC(C)C(O)C(SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)c1c(O)cc(/C=C/c2ccc(O)cc2)cc1O
InChIInChI=1S/C29H37N3O10S/c1-15(2)26(39)27(25-21(34)11-17(12-22(25)35)4-3-16-5-7-18(33)8-6-16)43-14-20(28(40)31-13-24(37)38)32-23(36)10-9-19(30)29(41)42/h3-8,11-12,15,19-20,26-27,33-35,39H,9-10,13-14,30H2,1-2H3,(H,31,40)(H,32,36)(H,37,38)(H,41,42)/b4-3+
InChIKeyXKLRULOXBYQNEA-ONEGZZNKSA-N
Species of MetaboliteComponentSourceComments
synthetic microbial community (ncbitaxon:3229850) Whole Organism (NCIT:C13413) MetaboLights (MTBLS3129)
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-[(1-{2,6-dihydroxy-4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl}-2-hydroxy-3-methylbutyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CHEBI:193918) is a peptide (CHEBI:16670)
IUPAC Name 
2-amino-5-[[1-(carboxymethylamino)-3-[1-[2,6-dihydroxy-4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]-2-hydroxy-3-methylbutyl]sulanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid