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CHEBI:86940 - simulanol

ChEBI IDCHEBI:86940
ChEBI Namesimulanol
Stars
DefinitionA guaiacyl lignin that is found in Arabidopsis thaliana.
Secondary ChEBI IDCHEBI:91186
Last Modified6 July 2016
Submittermwilliams
DownloadsMolfile
FormulaC21H24O7
Net Charge0
Average Mass388.416
Monoisotopic Mass388.15220
SMILESCOc1cc(C2Oc3c(OC)cc(/C=C/CO)cc3C2CO)cc(OC)c1O
InChIInChI=1S/C21H24O7/c1-25-16-9-13(10-17(26-2)19(16)24)20-15(11-23)14-7-12(5-4-6-22)8-18(27-3)21(14)28-20/h4-5,7-10,15,20,22-24H,6,11H2,1-3H3/b5-4+
InChIKeySGRRPSBKBJVKJE-SNAWJCMRSA-N
Species of MetaboliteComponentSourceComments
Arabidopsis thaliana (ncbitaxon:3702)
root (BTO:0001188) MetaboLights (MTBLS160)
root (BTO:0001188) PubMed (25457500)
Roles Classification
Biological Roles:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
mouse metabolite  Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
ChEBI Ontology
Outgoing Relation(s)
simulanol (CHEBI:86940) has functional parent coniferol (CHEBI:17745)
simulanol (CHEBI:86940) has functional parent sinapyl alcohol (CHEBI:28813)
simulanol (CHEBI:86940) has role plant metabolite (CHEBI:76924)
simulanol (CHEBI:86940) is a 1-benzofurans (CHEBI:38830)
simulanol (CHEBI:86940) is a dimethoxybenzene (CHEBI:51681)
simulanol (CHEBI:86940) is a guaiacyl lignin (CHEBI:64475)
simulanol (CHEBI:86940) is a phenols (CHEBI:33853)
simulanol (CHEBI:86940) is a primary alcohol (CHEBI:15734)
IUPAC Name 
4-{3-(hydroxymethyl)-5-[(1E)-3-hydroxyprop-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl}-2,6-dimethoxyphenol
Synonyms  Source
S(8-5)GChEBI
5'-methoxydehydrodiconiferyl alcoholChEBI