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CHEBI:86635 - buddlenol C

ChEBI IDCHEBI:86635
ChEBI Namebuddlenol C
Stars
DefinitionA guaiacyl lignin that is syringaresinol in which one of the phenolic hydrogens is replaced by a guaiacylglycerol group. It is found in Arabidopsis thaliana.
Secondary ChEBI IDCHEBI:91199
Last Modified14 July 2016
Submittermwilliams
DownloadsMolfile
FormulaC32H38O12
Net Charge0
Average Mass614.644
Monoisotopic Mass614.23633
SMILESCOc1cc(C(O)C(CO)Oc2c(OC)cc(C3OCC4C(c5cc(OC)c(O)c(OC)c5)OCC34)cc2OC)ccc1O
InChIInChI=1S/C32H38O12/c1-37-22-8-16(6-7-21(22)34)28(35)27(13-33)44-32-25(40-4)11-18(12-26(32)41-5)31-20-15-42-30(19(20)14-43-31)17-9-23(38-2)29(36)24(10-17)39-3/h6-12,19-20,27-28,30-31,33-36H,13-15H2,1-5H3
InChIKeyFITCDKVKQIBVRK-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Arabidopsis thaliana (ncbitaxon:3702)
root (BTO:0001188) PubMed (25457500)
root (BTO:0001188) MetaboLights (MTBLS160)
Illicium simonsii (ncbitaxon:1202800)
leaf (BTO:0000713) PubMed (21837972)
stem (BTO:0001300) PubMed (21837972)
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 C (CHEBI:86635) has functional parent guaiacylglycerol (CHEBI:53663)
buddlenol C (CHEBI:86635) has functional parent syringaresinol (CHEBI:49211)
buddlenol C (CHEBI:86635) has role plant metabolite (CHEBI:76924)
buddlenol C (CHEBI:86635) is a dimethoxybenzene (CHEBI:51681)
buddlenol C (CHEBI:86635) is a furofuran (CHEBI:47790)
buddlenol C (CHEBI:86635) is a guaiacyl lignin (CHEBI:64475)
buddlenol C (CHEBI:86635) is a polyphenol (CHEBI:26195)
buddlenol C (CHEBI:86635) is a primary alcohol (CHEBI:15734)
buddlenol C (CHEBI:86635) is a secondary alcohol (CHEBI:35681)
IUPAC Name 
2-{4-[4-(4-hydroxy-3,5-dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
Synonyms  Source
G(8-O-4)S(8-8)SChEBI
guaiacylglycerol β-syringaresinol etherChEBI
Manual XrefsDatabases
C00038659KNApSAcK
Registry NumbersSources
Reaxys:6554468Reaxys
CAS:97465-73-1KNApSAcK
Citations