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CHEBI:180798 - 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[1-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-2-hydroxy-3-oxopropyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid

ChEBI IDCHEBI:180798
ChEBI Name2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[1-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-2-hydroxy-3-oxopropyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H29N3O12S
Net Charge0
Average Mass559.550
Monoisotopic Mass559.14719
SMILESCOc1c(C(SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(O)C=O)cc2c(c1OC)OCO2
InChIInChI=1S/C22H29N3O12S/c1-34-17-10(5-14-18(19(17)35-2)37-9-36-14)20(13(27)7-26)38-8-12(21(31)24-6-16(29)30)25-15(28)4-3-11(23)22(32)33/h5,7,11-13,20,27H,3-4,6,8-9,23H2,1-2H3,(H,24,31)(H,25,28)(H,29,30)(H,32,33)
InChIKeyHMXBQEPJKPTEIO-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood serum (BTO:0000133) MetaboLights (MTBLS2150)
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-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-2-hydroxy-3-oxopropyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CHEBI:180798) is a peptide (CHEBI:16670)
IUPAC Name 
2-amino-5-[[1-(carboxymethylamino)-3-[1-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-2-hydroxy-3-oxopropyl]sulanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Manual XrefsDatabases
HMDB0128690HMDB