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CHEBI:91270 - viteagnusin I

ChEBI IDCHEBI:91270
ChEBI Nameviteagnusin I
Stars
DefinitionA labdane diterpenoid that is isolated from the fruits of Vitex agnus-castus.
Last Modified19 April 2016
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC22H34O6
Net Charge0
Average Mass394.508
Monoisotopic Mass394.23554
SMILES[H][C@@]12[C@H](OC(C)=O)C[C@@H](C)[C@](O)(CCC3=CC(=O)OC3O)[C@@]1(C)CCCC2(C)C
InChIInChI=1S/C22H34O6/c1-13-11-16(27-14(2)23)18-20(3,4)8-6-9-21(18,5)22(13,26)10-7-15-12-17(24)28-19(15)25/h12-13,16,18-19,25-26H,6-11H2,1-5H3/t13-,16-,18+,19?,21+,22-/m1/s1
InChIKeyZHDFOHJIRGVVGC-XEBAKSHNSA-N
Species of MetaboliteComponentSourceComments
Vitex agnus-castus (ncbitaxon:54477) fruit (BTO:0000486) PubMed (21163339)
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 I (CHEBI:91270) has role plant metabolite (CHEBI:76924)
viteagnusin I (CHEBI:91270) is a acetate ester (CHEBI:47622)
viteagnusin I (CHEBI:91270) is a butenolide (CHEBI:50523)
viteagnusin I (CHEBI:91270) is a carbobicyclic compound (CHEBI:36785)
viteagnusin I (CHEBI:91270) is a labdane diterpenoid (CHEBI:36770)
viteagnusin I (CHEBI:91270) is a lactol (CHEBI:38131)
viteagnusin I (CHEBI:91270) is a tertiary alcohol (CHEBI:26878)
IUPAC Name 
(1R,3R,4R,4aS,8aS)-4-hydroxy-4-[2-(2-hydroxy-5-oxo-2,5-dihydrofuran-3-yl)ethyl]-3,4a,8,8-tetramethyldecahydronaphthalen-1-yl acetate
Registry NumbersSources
Reaxys:21884257Reaxys
Citations