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CHEBI:228661 - 2-({2-[(3-methyl-5-cinnolinyl)amino]-2-oxoethyl}sulfanyl)acetic acid

ChEBI IDCHEBI:228661
ChEBI Name2-({2-[(3-methyl-5-cinnolinyl)amino]-2-oxoethyl}sulfanyl)acetic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC13H13N3O3S
Net Charge0
Average Mass291.332
Monoisotopic Mass291.06776
SMILESCc1cc2c(NC(=O)CSCC(=O)O)cccc2nn1
InChIInChI=1S/C13H13N3O3S/c1-8-5-9-10(3-2-4-11(9)16-15-8)14-12(17)6-20-7-13(18)19/h2-5H,6-7H2,1H3,(H,14,17)(H,18,19)
InChIKeySQWMSECPFFXWPM-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) urine (BTO:0001419) MetaboLights (MTBLS8662)
ChEBI Ontology
Outgoing Relation(s)
2-({2-[(3-methyl-5-cinnolinyl)amino]-2-oxoethyl}sulfanyl)acetic acid (CHEBI:228661) is a cinnolines (CHEBI:38770)
IUPAC Name 
2-[2-[(3-methylcinnolin-5-yl)amino]-2-oxoethyl]sulanylacetic acid
Manual XrefsDatabases
2093249ChemSpider