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CHEBI:190902 - 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(1,3-dihydroxy-1-phenylpropan-2-yl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid

ChEBI IDCHEBI:190902
ChEBI Name2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(1,3-dihydroxy-1-phenylpropan-2-yl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC19H27N3O8S
Net Charge0
Average Mass457.505
Monoisotopic Mass457.15189
SMILESNC(CCC(=O)NC(CSC(CO)C(O)c1ccccc1)C(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C19H27N3O8S/c20-12(19(29)30)6-7-15(24)22-13(18(28)21-8-16(25)26)10-31-14(9-23)17(27)11-4-2-1-3-5-11/h1-5,12-14,17,23,27H,6-10,20H2,(H,21,28)(H,22,24)(H,25,26)(H,29,30)
InChIKeyIKXGQTSAQREMTL-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Oryza sativa (ncbitaxon:4530) root (BTO:0001188) MetaboLights (MTBLS4362)
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-[(1,3-dihydroxy-1-phenylpropan-2-yl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CHEBI:190902) is a peptide (CHEBI:16670)
IUPAC Name 
2-amino-5-[[1-(carboxymethylamino)-3-(1,3-dihydroxy-1-phenylpropan-2-yl)sulanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Manual XrefsDatabases
HMDB0135310HMDB