CHEBI:145543 - viteagnusin D

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ChEBI Name viteagnusin D
ChEBI ID CHEBI:145543
Definition A labdane diterpenoid resulting from the formal allylic rearrangement of the allylic hydroxy group of peregrinol.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Kristian Axelsen
Supplier Information
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Formula C20H36O2
Net Charge 0
Average Mass 308.506
Monoisotopic Mass 308.27153
InChI InChI=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
InChIKey QNIUYBRZAVVKNV-NJNUCJBSSA-N
SMILES [C@@]1(CCC(C=C)(O)C)([C@@H](CC[C@@]2([C@]1(C)CCCC2(C)C)[H])C)O
Metabolite of Species Details
Vitex agnus-castus (NCBI:txid54477) See: Chem. Pharm. Bull. 2008, v56, 1621
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 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
Synonyms Sources
(+)-vkiteagnusin D KNApSAcK
viteagnusin D UniProt
Manual Xref Database
C00032497 KNApSAcK
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Registry Number Type Source
1123613-64-8 CAS Registry Number KNApSAcK
Citation Waiting for Citations Type Source
29315936 PubMed citation SUBMITTER
Last Modified
22 August 2023