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CHEBI:184164 - 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2-{3,5-dihydroxy-4-[(1E)-3-methylbut-1-en-1-yl]phenyl}-2-hydroxy-1-(4-hydroxyphenyl)ethyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid

ChEBI IDCHEBI:184164
ChEBI Name2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2-{3,5-dihydroxy-4-[(1E)-3-methylbut-1-en-1-yl]phenyl}-2-hydroxy-1-(4-hydroxyphenyl)ethyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H37N3O10S
Net Charge0
Average Mass619.693
Monoisotopic Mass619.21997
SMILESCC(C)/C=C/c1c(O)cc(C(O)C(SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)c2ccc(O)cc2)cc1O
InChIInChI=1S/C29H37N3O10S/c1-15(2)3-8-19-22(34)11-17(12-23(19)35)26(39)27(16-4-6-18(33)7-5-16)43-14-21(28(40)31-13-25(37)38)32-24(36)10-9-20(30)29(41)42/h3-8,11-12,15,20-21,26-27,33-35,39H,9-10,13-14,30H2,1-2H3,(H,31,40)(H,32,36)(H,37,38)(H,41,42)/b8-3+
InChIKeySDVJPEMTFZUUKK-FPYGCLRLSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) serum (BTO:0001239) MetaboLights (MTBLS3725)
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-{3,5-dihydroxy-4-[(1E)-3-methylbut-1-en-1-yl]phenyl}-2-hydroxy-1-(4-hydroxyphenyl)ethyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CHEBI:184164) is a peptide (CHEBI:16670)
IUPAC Name 
2-amino-5-[[1-(carboxymethylamino)-3-[2-[3,5-dihydroxy-4-[(E)-3-methylbut-1-enyl]phenyl]-2-hydroxy-1-(4-hydroxyphenyl)ethyl]sulanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Manual XrefsDatabases
HMDB0129016HMDB