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CHEBI:5568 - guattegaumerine

Default Structure
ChEBI IDCHEBI:5568
ChEBI Nameguattegaumerine
Stars
DefinitionAn aromatic ether resulting from oxidative dimerisation between the 4-hydroxy group of one molecule of (1R)-1-(4-hydroxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol and the 3-position of the 4-hydroxybenzyl group of another.
Last Modified12 August 2016
DownloadsMolfile
FormulaC36H40N2O6
Net Charge0
Average Mass596.724
Monoisotopic Mass596.28864
SMILESCOc1cc2c(cc1O)[C@@H](Cc1ccc(Oc3cc(C[C@@H]4c5cc(O)c(OC)cc5CCN4C)ccc3O)cc1)N(C)CC2
InChIInChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/t29-,30-/m1/s1
InChIKeyFDABVSXGAMFQQH-LOYHVIPDSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
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)
guattegaumerine (CHEBI:5568) has functional parent dauricine (CHEBI:4331)
guattegaumerine (CHEBI:5568) is a aromatic ether (CHEBI:35618)
guattegaumerine (CHEBI:5568) is a bisbenzylisoquinoline alkaloid (CHEBI:133004)
guattegaumerine (CHEBI:5568) is a phenols (CHEBI:33853)
guattegaumerine (CHEBI:5568) is a tertiary amino compound (CHEBI:50996)
IUPAC Name 
(1R)-1-[4-(2-hydroxy-5-{[(1R)-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenoxy)benzyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol
Synonyms  Source
7,7'-DemethyldauricineChemIDplus
7-Isoquinolinol, 1,2,3,4-tetrahydro-1-((4-(2-hydroxy-5-((1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)phenyl)methyl)-6-methoxy-2-methyl-, (R-(R*,R*))-ChemIDplus
DauricilineChemIDplus
(−)-N,N-dimethyllindoldhamineChEBI
GuattegaumerineKEGG COMPOUND
Manual XrefsDatabases
C00025616KNApSAcK
C06511KEGG COMPOUND
Registry NumbersSources
Reaxys:1523406Reaxys
CAS:21446-35-5KEGG COMPOUND
CAS:21446-35-5ChemIDplus
Citations