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CHEBI:86592 - buddlenol A

ChEBI IDCHEBI:86592
ChEBI Namebuddlenol A
Stars
DefinitionA lignan isolated from the seeds of Crataegus pinnatifida.
Secondary ChEBI IDCHEBI:139313
Last Modified11 November 2021
Submittermwilliams
DownloadsMolfile
FormulaC31H34O11
Net Charge0
Average Mass582.602
Monoisotopic Mass582.21011
SMILESCOc1cc(C(O)C(CO)Oc2c(OC)cc(C3Oc4c(OC)cc(/C=C/C=O)cc4C3CO)cc2OC)ccc1O
InChIInChI=1S/C31H34O11/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/h5-14,21,27-29,33-36H,15-16H2,1-4H3/b6-5+
InChIKeyUYNCCRHOWNHDMT-AATRIKPKSA-N
Species of MetaboliteComponentSourceComments
Crataegus pinnatifida (ncbitaxon:510735) seed (BTO:0001226) PubMed (23845552)
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
buddlenol A (CHEBI:86592) has role plant metabolite (CHEBI:76924)
buddlenol A (CHEBI:86592) is a aldehyde (CHEBI:17478)
buddlenol A (CHEBI:86592) is a benzofurans (CHEBI:35259)
buddlenol A (CHEBI:86592) is a dimethoxybenzene (CHEBI:51681)
buddlenol A (CHEBI:86592) is a lignan (CHEBI:25036)
buddlenol A (CHEBI:86592) is a primary alcohol (CHEBI:15734)
IUPAC Name 
(2E)-3-[2-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal
Synonyms  Source
G(8-O-4)S(8-5)G'ChEBI
G(8—O—4)S(8—5)G'ChEBI
Manual XrefsDatabases
C00038658KNApSAcK
Registry NumbersSources
Reaxys:6554125Reaxys
CAS:97399-78-5KNApSAcK
Citations