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CHEBI:193912 - 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[1,3-dihydroxy-2-methyl-4-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)butan-2-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid

ChEBI IDCHEBI:193912
ChEBI Name2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[1,3-dihydroxy-2-methyl-4-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)butan-2-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H31N3O12S
Net Charge0
Average Mass609.610
Monoisotopic Mass609.16284
SMILESCC(CO)(SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(O)COc1c2ccoc2cc2oc(=O)ccc12
InChIInChI=1S/C26H31N3O12S/c1-26(12-30,42-11-16(24(36)28-9-21(33)34)29-20(32)4-3-15(27)25(37)38)19(31)10-40-23-13-2-5-22(35)41-18(13)8-17-14(23)6-7-39-17/h2,5-8,15-16,19,30-31H,3-4,9-12,27H2,1H3,(H,28,36)(H,29,32)(H,33,34)(H,37,38)
InChIKeyILOIDQDPIONXCI-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-{[1,3-dihydroxy-2-methyl-4-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)butan-2-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CHEBI:193912) is a peptide (CHEBI:16670)
IUPAC Name 
2-amino-5-[[1-(carboxymethylamino)-3-[1,3-dihydroxy-2-methyl-4-(7-oxouro[3,2-g]chromen-4-yl)oxybutan-2-yl]sulanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid