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CHEBI:187608 - 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[1-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-1,3-dihydroxypropan-2-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid

ChEBI IDCHEBI:187608
ChEBI Name2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[1-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-1,3-dihydroxypropan-2-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H31N3O12S
Net Charge0
Average Mass561.566
Monoisotopic Mass561.16284
SMILESCOc1c(C(O)C(CO)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)cc2c(c1OC)OCO2
InChIInChI=1S/C22H31N3O12S/c1-34-18-10(5-13-19(20(18)35-2)37-9-36-13)17(30)14(7-26)38-8-12(21(31)24-6-16(28)29)25-15(27)4-3-11(23)22(32)33/h5,11-12,14,17,26,30H,3-4,6-9,23H2,1-2H3,(H,24,31)(H,25,27)(H,28,29)(H,32,33)
InChIKeyPNTIIBAMLNEWME-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
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)-1,3-dihydroxypropan-2-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CHEBI:187608) is a peptide (CHEBI:16670)
IUPAC Name 
2-amino-5-[[1-(carboxymethylamino)-3-[1-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1,3-dihydroxypropan-2-yl]sulanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Manual XrefsDatabases
74886673ChemSpider
HMDB0128715HMDB