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CHEBI:61269 - scopolamine(1+)

ChEBI IDCHEBI:61269
ChEBI Namescopolamine(1+)
Stars
DefinitionThe ammonium ion resulting from the protonation of the amino group of scopolamine.
Last Modified27 June 2011
SubmitterGareth Owen
DownloadsMolfile
FormulaC17H22NO4
Net Charge+1
Average Mass304.366
Monoisotopic Mass304.15433
SMILESC[NH+]1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIInChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/p+1/t11-,12-,13-,14+,15-,16+/m1/s1
InChIKeySTECJAGHUSJQJN-FWXGHANASA-O
ChEBI Ontology
Outgoing Relation(s)
scopolamine(1+) (CHEBI:61269) is a ammonium ion derivative (CHEBI:35274)
scopolamine(1+) (CHEBI:61269) is conjugate acid of scopolamine (CHEBI:16794)
Incoming Relation(s)
scopolamine hydrobromide (anhydrous) (CHEBI:61271) has part scopolamine(1+) (CHEBI:61269)
scopolamine (CHEBI:16794) is conjugate base of scopolamine(1+) (CHEBI:61269)
IUPAC Name 
(1R,2R,4S,5S,7s,9s)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonane
Synonyms  Source
6,7-epoxytropine tropate(1+)ChEBI
(−)-scopolamine(1+)ChEBI
6-β,7-β-epoxy-3-α-tropanyl S-(−)-tropate(1+)ChEBI
(−)-hyoscine(1+)ChEBI
α-(hydroxymethyl)benzeneacetic acid 9-methyl-3-oxa-9-azatricyclo(3.3.1.0(2.4))non-7-yl ester(1+)ChEBI
(1S,3S,5R,6R,7S)-6,7-epoxytropan-3-yl (2S)-3-hydroxy-2-phenylpropanoate(1+)ChEBI
Registry NumbersSources
Reaxys:4154751Reaxys