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CHEBI:184083 - Octanoic acid, 2-[[4-chloro-6-[(2,3-dimethylphenyl)amino]-2-pyrimidinyl]thio]-

ChEBI IDCHEBI:184083
ChEBI NameOctanoic acid, 2-[[4-chloro-6-[(2,3-dimethylphenyl)amino]-2-pyrimidinyl]thio]-
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC20H26ClN3O2S
Net Charge0
Average Mass407.967
Monoisotopic Mass407.14343
SMILESCCCCCCC(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(=O)O
InChIInChI=1S/C20H26ClN3O2S/c1-4-5-6-7-11-16(19(25)26)27-20-23-17(21)12-18(24-20)22-15-10-8-9-13(2)14(15)3/h8-10,12,16H,4-7,11H2,1-3H3,(H,25,26)(H,22,23,24)
InChIKeyHVJBWTVMRIOTEL-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Nippostrongylus brasiliensis (ncbitaxon:27835) Whole Organism (NCIT:C13413) MetaboLights (MTBLS3486)
Mus musculus (ncbitaxon:10090) small intestine (BTO:0000651) MetaboLights (MTBLS3486) Strain: C57BL/6 Mouse [THESAURUS.OWL#C14424]
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Octanoic acid, 2-[[4-chloro-6-[(2,3-dimethylphenyl)amino]-2-pyrimidinyl]thio]- (CHEBI:184083) is a medium-chain fatty acid (CHEBI:59554)
IUPAC Name 
2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulanyloctanoic acid
Manual XrefsDatabases
23344271ChemSpider