CHEBI:91270 - viteagnusin I

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ChEBI Name viteagnusin I
ChEBI ID CHEBI:91270
Definition A labdane diterpenoid that is isolated from the fruits of Vitex agnus-castus.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Kristian Axelsen
Supplier Information
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Formula C22H34O6
Net Charge 0
Average Mass 394.503
Monoisotopic Mass 394.23554
InChI InChI=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
InChIKey ZHDFOHJIRGVVGC-XEBAKSHNSA-N
SMILES C(CC1=CC(OC1O)=O)[C@]2([C@@H](C[C@H]([C@]3(C(CCC[C@@]32C)(C)C)[H])OC(=O)C)C)O
Metabolite of Species Details
Vitex agnus-castus (NCBI:txid54477) Found in fruit (BTO:0000486). 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.
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ChEBI Ontology
Outgoing 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 Number Type Source
21884257 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
21163339 PubMed citation SUBMITTER
Last Modified
19 April 2016