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CHEBI:17079 - (S)-3'-hydroxy-N-methylcoclaurine

ChEBI IDCHEBI:17079
ChEBI Name(S)-3'-hydroxy-N-methylcoclaurine
Stars
ASCII Name(S)-3'-hydroxy-N-methylcoclaurine
DefinitionAn isoquinoline alkaloid having a tetrahydroisoquinoline core with 3,4-dihydroxybenzyl, methoxy and hydroxy groups at the 1-, 6- and 7-positions respectively; major species at pH 7.3.
Secondary ChEBI IDsCHEBI:1344, CHEBI:11040, CHEBI:11678, CHEBI:19850
Last Modified27 January 2016
DownloadsMolfile
FormulaC18H21NO4
Net Charge0
Average Mass315.369
Monoisotopic Mass315.14706
SMILESCOc1cc2c(cc1O)[C@H](Cc1ccc(O)c(O)c1)N(C)CC2
InChIInChI=1S/C18H21NO4/c1-19-6-5-12-9-18(23-2)17(22)10-13(12)14(19)7-11-3-4-15(20)16(21)8-11/h3-4,8-10,14,20-22H,5-7H2,1-2H3/t14-/m0/s1
InChIKeyDAUPWJBRVZCBQB-AWEZNQCLSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) - PubMed (19425150) Source: BioModels - MODEL1507180067
Roles Classification
Biological Roles:
mouse metabolite  Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
(S)-3'-hydroxy-N-methylcoclaurine (CHEBI:17079) has functional parent coclaurine (CHEBI:23347)
(S)-3'-hydroxy-N-methylcoclaurine (CHEBI:17079) has role mouse metabolite (CHEBI:75771)
(S)-3'-hydroxy-N-methylcoclaurine (CHEBI:17079) is a isoquinoline alkaloid (CHEBI:24921)
(S)-3'-hydroxy-N-methylcoclaurine (CHEBI:17079) is a isoquinolines (CHEBI:24922)
(S)-3'-hydroxy-N-methylcoclaurine (CHEBI:17079) is conjugate base of (S)-3'-hydroxy-N-methylcoclaurinium(1+) (CHEBI:58010)
Incoming Relation(s)
(S)-3'-hydroxy-N-methylcoclaurinium(1+) (CHEBI:58010) is conjugate acid of (S)-3'-hydroxy-N-methylcoclaurine (CHEBI:17079)
IUPAC Name 
4-{[(1S)-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}benzene-1,2-diol
Synonyms  Source
3'-hydroxy-N-methyl-(S)-coclaurineChEBI
3'-Hydroxy-N-methyl-(S)-coclaurineKEGG COMPOUND
3'-hydroxy-(S)-N-methylcoclaurineChEBI
(S)-3'-Hydroxy-N-methylcoclaurineKEGG COMPOUND
Manual XrefsDatabases
C05202KEGG COMPOUND
C05202KEGG COMPOUND