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CHEBI:189771 - 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid

ChEBI IDCHEBI:189771
ChEBI Name2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC20H29N3O9S
Net Charge0
Average Mass487.531
Monoisotopic Mass487.16245
SMILESCOc1cc(CC(CO)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)ccc1O
InChIInChI=1S/C20H29N3O9S/c1-32-16-7-11(2-4-15(16)25)6-12(9-24)33-10-14(19(29)22-8-18(27)28)23-17(26)5-3-13(21)20(30)31/h2,4,7,12-14,24-25H,3,5-6,8-10,21H2,1H3,(H,22,29)(H,23,26)(H,27,28)(H,30,31)
InChIKeyMJSPXXSAVOHILO-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Sarcophaga peregrina (ncbitaxon:7386) Whole Organism (NCIT:C13413) MetaboLights (MTBLS4102)
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-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CHEBI:189771) is a peptide (CHEBI:16670)
IUPAC Name 
2-amino-5-[[1-(carboxymethylamino)-3-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]sulanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Manual XrefsDatabases
HMDB0135263HMDB