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CHEBI:186425 - 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[3-hydroxy-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:186425
ChEBI Name2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[3-hydroxy-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
FormulaC26H31N3O11S
Net Charge0
Average Mass593.611
Monoisotopic Mass593.16793
SMILESCC(C)(SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(O)COc1c2ccoc2cc2oc(=O)ccc12
InChIInChI=1S/C26H31N3O11S/c1-26(2,41-12-16(24(35)28-10-21(32)33)29-20(31)5-4-15(27)25(36)37)19(30)11-39-23-13-3-6-22(34)40-18(13)9-17-14(23)7-8-38-17/h3,6-9,15-16,19,30H,4-5,10-12,27H2,1-2H3,(H,28,35)(H,29,31)(H,32,33)(H,36,37)
InChIKeySMEKQHXQDPRSBF-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-{[3-hydroxy-2-methyl-4-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)butan-2-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CHEBI:186425) is a peptide (CHEBI:16670)
IUPAC Name 
2-amino-5-[[1-(carboxymethylamino)-3-[3-hydroxy-2-methyl-4-(7-oxouro[3,2-g]chromen-4-yl)oxybutan-2-yl]sulanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Manual XrefsDatabases
HMDB0129421HMDB