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CHEBI:145543 - viteagnusin D

ChEBI IDCHEBI:145543
ChEBI Nameviteagnusin D
Stars
DefinitionA labdane diterpenoid resulting from the formal allylic rearrangement of the allylic hydroxy group of peregrinol.
Last Modified22 August 2023
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC20H36O2
Net Charge0
Average Mass308.506
Monoisotopic Mass308.27153
SMILES[H][C@@]12CC[C@@H](C)[C@](O)(CCC(C)(O)C=C)[C@@]1(C)CCCC2(C)C
InChIInChI=1S/C20H36O2/c1-7-18(5,21)13-14-20(22)15(2)9-10-16-17(3,4)11-8-12-19(16,20)6/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18?,19+,20-/m1/s1
InChIKeyQNIUYBRZAVVKNV-NJNUCJBSSA-N
Species of MetaboliteComponentSourceComments
Vitex agnus-castus (ncbitaxon:54477) - Article (Chem. Pharm. Bull. 2008, v56, 1621)
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)
viteagnusin D (CHEBI:145543) has role plant metabolite (CHEBI:76924)
viteagnusin D (CHEBI:145543) is a carbobicyclic compound (CHEBI:36785)
viteagnusin D (CHEBI:145543) is a labdane diterpenoid (CHEBI:36770)
viteagnusin D (CHEBI:145543) is a tertiary allylic alcohol (CHEBI:134397)
IUPAC Name 
(1R,2R,4aS,8aS)-1-(3-hydroxy-3-methylpent-4-en-1-yl)-2,5,5,8a-tetramethyldecahydronaphthalen-1-ol
Synonym  Source
(+)-vkiteagnusin DKNApSAcK
UniProt Name  Source
viteagnusin DUniProt
Manual XrefsDatabases
C00032497KNApSAcK
Registry NumbersSources
CAS:1123613-64-8KNApSAcK
Citations