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

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ChEBI Name	(S)-3'-hydroxy-N-methylcoclaurine

ChEBI ID	CHEBI:17079

ChEBI ASCII Name	(S)-3'-hydroxy-N-methylcoclaurine

Definition	An 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.

Stars	This entity has been manually annotated by the ChEBI Team.

Secondary ChEBI IDs	CHEBI:11040, CHEBI:11678, CHEBI:1344, CHEBI:19850

Supplier Information

Download	Molfile XML SDF

Formula

C18H21NO4

Net Charge

Average Mass

315.36368

Monoisotopic Mass

315.14706

InChI

InChI=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

InChIKey

DAUPWJBRVZCBQB-AWEZNQCLSA-N

SMILES

COc1cc2CCN(C)[C@@H](Cc3ccc(O)c(O)c3)c2cc1O

Metabolite of Species	Details
Mus musculus (NCBI:txid10090)	Source: BioModels - MODEL1507180067 See: PubMed

Roles Classification
Biological Role(s):	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. (via alkaloid )

ChEBI Ontology
Outgoing	(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	(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	Sources
(S)-3'-Hydroxy-N-methylcoclaurine	KEGG COMPOUND
3'-hydroxy-(S)-N-methylcoclaurine	ChEBI
3'-hydroxy-N-methyl-(S)-coclaurine	ChEBI
3'-Hydroxy-N-methyl-(S)-coclaurine	KEGG COMPOUND

Last Modified

27 January 2016