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CHEBI:177812 - Trecetilide

ChEBI IDCHEBI:177812
ChEBI NameTrecetilide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H37FN2O3S
Net Charge0
Average Mass416.603
Monoisotopic Mass416.25089
SMILESCCN(CCCCCC(C)(C)F)CCC[C@H](O)c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C21H37FN2O3S/c1-5-24(16-8-6-7-15-21(2,3)22)17-9-10-20(25)18-11-13-19(14-12-18)23-28(4,26)27/h11-14,20,23,25H,5-10,15-17H2,1-4H3/t20-/m0/s1
InChIKeyRPQUKWBLAHJOPX-FQEVSTJZSA-N
Species of MetaboliteComponentSourceComments
Sus scrofa (ncbitaxon:9823) sausage (ENVO:00002166) MetaboLights (MTBLS2871)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Trecetilide (CHEBI:177812) is a benzenes (CHEBI:22712)
Trecetilide (CHEBI:177812) is a organic amino compound (CHEBI:50047)
IUPAC Name 
N-[4-[(1S)-4-[ethyl-(6-luoro-6-methylheptyl)amino]-1-hydroxybutyl]phenyl]methanesulonamide
Manual XrefsDatabases
143310ChemSpider
D09759KEGG DRUG
Registry NumbersSources
CAS:180918-68-7ChemIDplus