WormJam Metabolites Identifiers and Structures Dataset
Extensive Resource for Metabolite Discovery
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About this dataset
This dataset comprises a comprehensive collection of metabolites used in WormJam which provides detailed and up-to-date information about the structure, chemistry, and identifiers of each metabolite. It contains an array of columns for each identifier associated with a metabolite including CompoundName, MolecularFormula, InChI, InChIKey, SMILES, ChEBI_neutral (Chemical Entities of Biological Interest), KEGG_neutral (Kyoto Encyclopedia of Genes and Genomes), HMDB_neutral (Human Metabolite Database),and PubChem_neutral identifiers. With this data you can quickly refer to any structure or relate them to other compatible structures by their specific molecular formulas or molecular weights. The dataset also enables one to pinpoint a particular metabolite using its unique identifier or even its common name. This makes it simple and efficient to identify the multitude of metabolites used in WormJam while being able to access information in real-time on its chemical characteristics!
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How to use the dataset
This dataset contains comprehensive identifiers and structures for metabolites used in WormJam. This dataset is designed to help you identify, locate and analyze metabolite data. The following guide will provide an overview of how to use this dataset effectively.
Step 1: Understanding the columns
Step 2: Extracting relevant data
Step 3: Analyzing extracted data
Research Ideas
- Automated compound recognition in metabolomics experiments - By comparing entries from the dataset to lists of compounds used in a given experiment, it can automatically recognize and identify unknown metabolites.
- Metabolite structure prediction - Using molecules' formula and other identifiers, this dataset can be used to predict structures of unknown metabolites.
- Compound standardization - Since the dataset contains comprehensive identifiers for each compound, they can be used as a reference for standardizing names and other information related to the compounds across different systems
Acknowledgements
If you use this dataset in your research, please credit the original authors.
Data Source
License
License: CC0 1.0 Universal (CC0 1.0) - Public Domain Dedication
No Copyright - You can copy, modify, distribute and perform the work, even for commercial purposes, all without asking permission. See Other Information.
Columns
File: WormJam_10Sept19.csv
| Column name |
Description |
| CompoundName |
The name of each metabolite. (String) |
| MolecularFormula |
The molecular formula for each molecule. (String) |
| InChI |
An internationally-recognized standard for chemical structure representation. (String) |
| InChIKey |
A short form identifier for molecule described by its corresponding InChI. (String) |
| SMILES |
A standard description language for representing 3D molecules or ions by a linear string. (String) |
| ChEBI_neutral |
Chemical Entity from Biological Institute providing unique accession numbers (numbers starting with CHEBI) as well as properties related to biological sources such as metabolic pathways or drug information databases. (String) |
| KEGG_neutral |
Kyoto Encyclopedia Genomics Pathways Database where users can access genescode sequence data collected from species across metabolic pathways. (String) |
| HMDB_neutral |
Human Metabolome Database providing open repository on small molecule metabolites found within human tissue samples. (String) |
| PubChem_neutral |
PubChem Providing access to vast amounts datasets released Europe Mediurm Chemistry Databases as well tpo tools manipulate cvs explore ratrochemical hcemsry elationships between everyting compounds substances. (String) |
File: WormJam_09Sept19.csv
| Column name |
Description |
| CompoundName |
The name of each metabolite. (String) |
| MolecularFormula |
The molecular formula for each molecule. (String) |
| InChI |
An internationally-recognized standard for chemical structure representation. (String) |
| InChIKey |
A short form identifier for molecule described by its corresponding InChI. (String) |
| SMILES |
A standard description language for representing 3D molecules or ions by a linear string. (String) |
| ChEBI_neutral |
Chemical Entity from Biological Institute providing unique accession numbers (numbers starting with CHEBI) as well as properties related to biological sources such as metabolic pathways or drug information databases. (String) |
| KEGG_neutral |
Kyoto Encyclopedia Genomics Pathways Database where users can access genescode sequence data collected from species across metabolic pathways. (String) |
| HMDB_neutral |
Human Metabolome Database providing open repository on small molecule metabolites found within human tissue samples. (String) |
| PubChem_neutral |
PubChem Providing access to vast amounts datasets released Europe Mediurm Chemistry Databases as well tpo tools manipulate cvs explore ratrochemical hcemsry elationships between everyting compounds substances. (String) |
Acknowledgements
If you use this dataset in your research, please credit the original authors.
If you use this dataset in your research, please credit .