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β-pinene   Click here for help

GtoPdb Ligand ID: 13237

Synonyms: beta-Pinene | terbenthene | terebenthene
Compound class: Natural product
Comment: β-pinene is a plant-derived terpene. It is a component of the essential oils from a range of aromatic plants. It enhances the agonist activity of the cannabinoid agonist WIN55212-2 at CB receptors [1].
2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

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Canonical SMILES C=C1CCC2CC1C2(C)C
Isomeric SMILES CC1(C2CCC(=C)C1C2)C
InChI InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3
InChI Key WTARULDDTDQWMU-UHFFFAOYSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
Classification Click here for help
Compound class Natural product
IUPAC Name Click here for help
6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane
Synonyms Click here for help
beta-Pinene | terbenthene | terebenthene
Database Links Click here for help
ChEBI CHEBI:50025
ChEMBL Ligand CHEMBL501351
DrugBank Ligand DB15574
GtoPdb PubChem SID 491300019
PubChem CID 14896
Search Google for chemical match using the InChIKey WTARULDDTDQWMU-UHFFFAOYSA-N
Search Google for chemicals with the same backbone WTARULDDTDQWMU
UniChem Compound Search for chemical match using the InChIKey WTARULDDTDQWMU-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey WTARULDDTDQWMU-UHFFFAOYSA-N