EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:57581 - (S)-coclaurinium

ChEBI IDCHEBI:57581
ChEBI Name(S)-coclaurinium
Stars
ASCII Name(S)-coclaurinium
DefinitionConjugate acid of (S)-coclaurine arising from protonation of the isoquinoline nitrogen.
Last Modified11 January 2012
DownloadsMolfile
FormulaC17H20NO3
Net Charge+1
Average Mass286.351
Monoisotopic Mass286.14377
SMILESCOc1cc2c(cc1O)[C@H](Cc1ccc(O)cc1)[NH2+]CC2
InChIInChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/p+1/t15-/m0/s1
InChIKeyLVVKXRQZSRUVPY-HNNXBMFYSA-O
ChEBI Ontology
Outgoing Relation(s)
(S)-coclaurinium (CHEBI:57581) is a ammonium ion derivative (CHEBI:35274)
(S)-coclaurinium (CHEBI:57581) is conjugate acid of (S)-coclaurine (CHEBI:15950)
Incoming Relation(s)
(S)-coclaurine (CHEBI:15950) is conjugate base of (S)-coclaurinium (CHEBI:57581)
IUPAC Name 
(1S)-7-hydroxy-1-(4-hydroxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolinium
Synonym  Source
(S)-coclaurinium cationChEBI
UniProt Name  Source
(S)-coclaurineUniProt