CHEBI:57993 - (S)-N-methylcoclaurinium(1+)

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name (S)-N-methylcoclaurinium(1+)
ChEBI ID CHEBI:57993
ChEBI ASCII Name (S)-N-methylcoclaurinium(1+)
Definition The conjugate acid of (S)-N-methylcoclaurine; major species at pH 7.3.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C18H22NO3
Net Charge +1
Average Mass 300.37220
Monoisotopic Mass 300.15942
InChI InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3/p+1/t16-/m0/s1
InChIKey BOKVLBSSPUTWLV-INIZCTEOSA-O
SMILES COc1cc2CC[NH+](C)[C@@H](Cc3ccc(O)cc3)c2cc1O
ChEBI Ontology
Outgoing (S)-N-methylcoclaurinium(1+) (CHEBI:57993) is a ammonium ion (CHEBI:35274)
(S)-N-methylcoclaurinium(1+) (CHEBI:57993) is a organic cation (CHEBI:25697)
(S)-N-methylcoclaurinium(1+) (CHEBI:57993) is conjugate acid of (S)-N-methylcoclaurine (CHEBI:17041)
Incoming (S)-N-methylcoclaurine (CHEBI:17041) is conjugate base of (S)-N-methylcoclaurinium(1+) (CHEBI:57993)
IUPAC Name
(1S)-7-hydroxy-1-(4-hydroxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium
Synonyms Sources
(S)-N-methylcoclaurine UniProt
(S)-N-methylcoclaurinium cation ChEBI
Last Modified
11 July 2014