Metabolomics Structure Database
|
|
| MW REGNO: | 37198 |
| Common Name: | Methylacetoacetic acid |
| Systematic Name: | methyl 3-oxobutanoate |
| RefMet Name: | Methylacetoacetic acid |
| Synonyms: | [PubChem Synonyms] |
| Exact Mass: | |
| Formula: | C5H8O3 |
| InChIKey: | WRQNANDWMGAFTP-UHFFFAOYSA-N |
| ClassyFire superclass: | Organic acids and derivatives |
| ClassyFire class: | Keto acids and derivatives |
| ClassyFire subclass: | Beta-keto acids and derivatives |
| ClassyFire direct parent: | Beta-keto acids and derivatives |
| Massbank MS spectra: | View MS spectra |
| SMILES: | CC(=O)CC(=O)OC |
| Studies: | Available studies (via RefMet name) |
Select appropriate tab below to view additional details:
External database links:
| PubChem CID: | 7757 |
| CHEBI ID: | 166454 |
| HMDB ID: | HMDB0000310 |
| Chemspider ID: | 13874867 |
| METLIN ID: | 5299 |
| Plant Metabolite Hub(Pmhub): | MS000006727 |
References
LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200 ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.
