CHEBI:86592 - buddlenol A

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ChEBI Name buddlenol A
ChEBI ID CHEBI:86592
Definition A lignan isolated from the seeds of Crataegus pinnatifida.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:139313
Supplier Information
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Formula C31H34O11
Net Charge 0
Average Mass 582.59510
Monoisotopic Mass 582.21011
InChI InChI=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+
InChIKey UYNCCRHOWNHDMT-AATRIKPKSA-N
SMILES COc1cc(\C=C\C=O)cc2C(CO)C(Oc12)c1cc(OC)c(OC(CO)C(O)c2ccc(O)c(OC)c2)c(OC)c1
Metabolite of Species Details
Crataegus pinnatifida (NCBI:txid510735) Found in seed (BTO:0001226). See: PubMed
Roles Classification
Biological Role(s): plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Sources
G(8-O-4)S(8-5)G' ChEBI
G(8—O—4)S(8—5)G' ChEBI
Manual Xref Database
C00038658 KNApSAcK
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Registry Numbers Types Sources
6554125 Reaxys Registry Number Reaxys
97399-78-5 CAS Registry Number KNApSAcK
Citations Waiting for Citations Types Sources
11270737 PubMed citation Europe PMC
23845552 PubMed citation Europe PMC
34581085 PubMed citation Europe PMC
Last Modified
11 November 2021