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CHEBI:86632 - buddlenol B

ChEBI IDCHEBI:86632
ChEBI Namebuddlenol B
Stars
DefinitionA guaiacyl lignin that is found in Arabidopsis thaliana.
Secondary ChEBI IDCHEBI:91196
Last Modified14 July 2016
Submittermwilliams
DownloadsMolfile
FormulaC31H36O11
Net Charge0
Average Mass584.618
Monoisotopic Mass584.22576
SMILESCOc1cc(C(O)C(CO)Oc2c(OC)cc(C3Oc4c(OC)cc(/C=C/CO)cc4C3CO)cc2OC)ccc1O
InChIInChI=1S/C31H36O11/c1-37-23-12-18(7-8-22(23)35)28(36)27(16-34)41-31-25(39-3)13-19(14-26(31)40-4)29-21(15-33)20-10-17(6-5-9-32)11-24(38-2)30(20)42-29/h5-8,10-14,21,27-29,32-36H,9,15-16H2,1-4H3/b6-5+
InChIKeyLCXGTSCVCJANHX-AATRIKPKSA-N
Species of MetaboliteComponentSourceComments
Arabidopsis thaliana (ncbitaxon:3702)
root (BTO:0001188) PubMed (25457500)
root (BTO:0001188) MetaboLights (MTBLS160)
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)
buddlenol B (CHEBI:86632) has functional parent coniferol (CHEBI:17745)
buddlenol B (CHEBI:86632) has functional parent guaiacylglycerol (CHEBI:53663)
buddlenol B (CHEBI:86632) has role plant metabolite (CHEBI:76924)
buddlenol B (CHEBI:86632) is a 1-benzofurans (CHEBI:38830)
buddlenol B (CHEBI:86632) is a dimethoxybenzene (CHEBI:51681)
buddlenol B (CHEBI:86632) is a guaiacyl lignin (CHEBI:64475)
buddlenol B (CHEBI:86632) is a phenols (CHEBI:33853)
buddlenol B (CHEBI:86632) is a primary alcohol (CHEBI:15734)
buddlenol B (CHEBI:86632) is a secondary alcohol (CHEBI:35681)
IUPAC Name 
1-(4-hydroxy-3-methoxyphenyl)-2-(4-{3-(hydroxymethyl)-5-[(1E)-3-hydroxyprop-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl}-2,6-dimethoxyphenoxy)propane-1,3-diol
Synonym  Source
G(8-O-4)S(8-5)GChEBI
Registry NumbersSources
Reaxys:6554135Reaxys
Citations