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CHEBI:177844 - avitriptan

ChEBI IDCHEBI:177844
ChEBI Nameavitriptan
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H30N6O3S
Net Charge0
Average Mass458.588
Monoisotopic Mass458.21001
SMILESCNS(=O)(=O)Cc1ccc2ncc(CCCN3CCN(c4ncncc4OC)CC3)c2c1
InChIInChI=1S/C22H30N6O3S/c1-23-32(29,30)15-17-5-6-20-19(12-17)18(13-25-20)4-3-7-27-8-10-28(11-9-27)22-21(31-2)14-24-16-26-22/h5-6,12-14,16,23,25H,3-4,7-11,15H2,1-2H3
InChIKeyWRZVGHXUPBWIOO-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Sus scrofa (ncbitaxon:9823) sausage (ENVO:00002166) MetaboLights (MTBLS2871)
ChEBI Ontology
Outgoing Relation(s)
avitriptan (CHEBI:177844) is a tryptamines (CHEBI:27162)
IUPAC Name 
1-[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]-N-methylmethanesulonamide
Manual XrefsDatabases
117442ChemSpider
Registry NumbersSources
CAS:151140-96-4ChemIDplus