CHEBI:67458 - ajubractin B

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ChEBI Name ajubractin B
ChEBI ID CHEBI:67458
Definition A diterpenoid isolated from the aerial parts of Ajuga bracteosa.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C28H40O9
Net Charge 0
Average Mass 520.61180
Monoisotopic Mass 520.26723
InChI InChI=1S/C28H40O9/c1-15(2)24(31)36-21-8-7-20-26(6,22-12-19-9-10-32-25(19)37-22)16(3)11-23(35-18(5)30)27(20,13-33-17(4)29)28(21)14-34-28/h9-10,15-16,19-23,25H,7-8,11-14H2,1-6H3/t16-,19-,20-,21+,22+,23+,25+,26+,27+,28-/m1/s1
InChIKey RKCOYWMHQMBBIY-LIPLWNDUSA-N
SMILES CC(C)C(=O)O[C@H]1CC[C@@H]2[C@@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]11CO1
Metabolite of Species Details
Ajuga bracteosa (IPNI:444535-1) Found in aerial part (BTO:0001658). Crude dichloromethane extract of dried and powdered aerial parts 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 ajubractin B (CHEBI:67458) has role plant metabolite (CHEBI:76924)
ajubractin B (CHEBI:67458) is a acetate ester (CHEBI:47622)
ajubractin B (CHEBI:67458) is a cyclic acetal (CHEBI:59770)
ajubractin B (CHEBI:67458) is a diterpenoid (CHEBI:23849)
ajubractin B (CHEBI:67458) is a furofuran (CHEBI:47790)
ajubractin B (CHEBI:67458) is a spiro-epoxide (CHEBI:133131)
IUPAC Name
(1R,2S,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyl-5-[(2S,3aS,6aS)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]octahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl 2-methylpropanoate
Synonym Source
3β-(isobutyryloxy)clerodin ChEBI
Registry Number Type Source
21534271 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
21539300 PubMed citation Europe PMC
Last Modified
24 August 2016