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CHEBI:169766 - N-desmethylalmotriptan

Default Structure
ChEBI IDCHEBI:169766
ChEBI NameN-desmethylalmotriptan
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC16H23N3O2S
Net Charge0
Average Mass321.446
Monoisotopic Mass321.15110
SMILESCNCCc1cnc2ccc(CS(=O)(=O)N3CCCC3)cc12
InChIInChI=1S/C16H23N3O2S/c1-17-7-6-14-11-18-16-5-4-13(10-15(14)16)12-22(20,21)19-8-2-3-9-19/h4-5,10-11,17-18H,2-3,6-9,12H2,1H3
InChIKeyIREINZNGILEJRP-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
N-desmethylalmotriptan (CHEBI:169766) is a tryptamines (CHEBI:27162)
IUPAC Name 
N-methyl-2-[5-(pyrrolidin-1-ylsulonylmethyl)-1H-indol-3-yl]ethanamine
Manual XrefsDatabases
28552645ChemSpider
HMDB0061011HMDB
Registry NumbersSources
CAS:334981-12-3ChemIDplus