Metabolomics Structure Database
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MW REGNO: | 71452 |
Common Name: | CARBETAPENTANE |
Systematic Name: | 1-phenylcyclopentanecarboxylic acid 2-[2-(diethylamino)ethoxy]ethyl ester |
RefMet Name: | Carbetapentane |
Synonyms: | [PubChem Synonyms] |
Exact Mass: | |
Formula: | C20H31NO3 |
InChIKey: | CFJMRBQWBDQYMK-UHFFFAOYSA-N |
ClassyFire superclass: | Benzenoids [C0002448] |
ClassyFire class: | Benzene and substituted derivatives [C0002279] |
ClassyFire subclass: | Benzene and substituted derivatives [C0002279] |
ClassyFire direct parent: | Aromatic homomonocyclic compounds |
SMILES: | CCN(CCOCCOC(=O)C1(CCCC1)c1ccccc1)CC |
Studies: | Available studies (via RefMet name) |
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External database links:
PubChem CID: | 2562 |
CHEBI ID: | 94484 |
HMDB ID: | HMDB0249630 |
Plant Metabolite Hub(Pmhub): | MS000242389 |
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