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CHEBI:76101 - (S)-laudanine

Default Structure
ChEBI IDCHEBI:76101
ChEBI Name(S)-laudanine
Stars
ASCII Name(S)-laudanine
DefinitionThe (S)-enantiomer of laudanine
Last Modified28 October 2013
SubmitterSteve
DownloadsMolfile
FormulaC20H25NO4
Net Charge0
Average Mass343.423
Monoisotopic Mass343.17836
SMILESCOc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2C)cc1O
InChIInChI=1S/C20H25NO4/c1-21-8-7-14-11-19(24-3)20(25-4)12-15(14)16(21)9-13-5-6-18(23-2)17(22)10-13/h5-6,10-12,16,22H,7-9H2,1-4H3/t16-/m0/s1
InChIKeyMPYHGNAJOKCMAQ-INIZCTEOSA-N
Roles Classification
Biological Role:
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)-laudanine (CHEBI:76101) has functional parent (S)-norlaudanosoline (CHEBI:28651)
(S)-laudanine (CHEBI:76101) is a laudanine (CHEBI:76103)
(S)-laudanine (CHEBI:76101) is conjugate base of (S)-laudanine(1+) (CHEBI:75999)
(S)-laudanine (CHEBI:76101) is enantiomer of (R)-laudanine (CHEBI:76105)
Incoming Relation(s)
rac-laudanosoline (CHEBI:76106) has part (S)-laudanine (CHEBI:76101)
(S)-laudanine(1+) (CHEBI:75999) is conjugate acid of (S)-laudanine (CHEBI:76101)
(R)-laudanine (CHEBI:76105) is enantiomer of (S)-laudanine (CHEBI:76101)
IUPAC Name 
5-{[(1S)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-2-methoxyphenol
Synonym  Source
(+)-laudanineChEBI
Manual XrefsDatabases
CPD-8924MetaCyc
Registry NumbersSources
Reaxys:96361Reaxys
Citations