Metabolomics Structure Database
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| 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 [C0000264] |
| ClassyFire class: | Keto acids and derivatives [C0000389] |
| ClassyFire subclass: | Beta-keto acids and derivatives [C0001114] |
| ClassyFire direct parent: | Beta-keto acids and derivatives [C0001114] |
| 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 |
Calculated physicochemical properties (?):
| Heavy Atoms: | 8 |
| Rings: | 0 |
| Aromatic Rings: | 0 |
| Rotatable Bonds: | 3 |
| van der Waals Molecular volume: | 116.15 Å3 molecule-1 |
| Toplogical Polar Sufrace Area: | 43.37 Å2 molecule-1 |
| Hydrogen Bond Donors: | 0 |
| Hydrogen Bond Acceptors: | 3 |
| logP: | 0.14 |
| Molar Refractivity: | 27.31 |
| Fraction sp3 Carbons: | 0.60 |
| sp3 Carbons: | 3 |
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
