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CHEBI:193920 - 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(4-{[8-(2-hydroxypropan-2-yl)-2-oxo-2H,8H,9H-furo[2,3-h]chromen-9-yl]oxy}-3-methyl-4-oxobutan-2-yl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid

ChEBI IDCHEBI:193920
ChEBI Name2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(4-{[8-(2-hydroxypropan-2-yl)-2-oxo-2H,8H,9H-furo[2,3-h]chromen-9-yl]oxy}-3-methyl-4-oxobutan-2-yl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H37N3O12S
Net Charge0
Average Mass651.691
Monoisotopic Mass651.20979
SMILESCC(SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC1C(C)(C)O
InChIInChI=1S/C29H37N3O12S/c1-13(14(2)45-12-17(26(37)31-11-20(34)35)32-19(33)9-7-16(30)27(38)39)28(40)44-24-22-18(42-25(24)29(3,4)41)8-5-15-6-10-21(36)43-23(15)22/h5-6,8,10,13-14,16-17,24-25,41H,7,9,11-12,30H2,1-4H3,(H,31,37)(H,32,33)(H,34,35)(H,38,39)
InChIKeyXOJBJCFRUYFVOD-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
synthetic microbial community (ncbitaxon:3229850) Whole Organism (NCIT:C13413) MetaboLights (MTBLS3129)
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-[(4-{[8-(2-hydroxypropan-2-yl)-2-oxo-2H,8H,9H-furo[2,3-h]chromen-9-yl]oxy}-3-methyl-4-oxobutan-2-yl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CHEBI:193920) is a peptide (CHEBI:16670)
IUPAC Name 
2-amino-5-[[1-(carboxymethylamino)-3-[4-[[8-(2-hydroxypropan-2-yl)-2-oxo-8,9-dihydrouro[2,3-h]chromen-9-yl]oxy]-3-methyl-4-oxobutan-2-yl]sulanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid