Metabolomics Structure Database
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MW REGNO: | 37992 |
Common Name: | 5-Phenylvaleric acid |
Systematic Name: | 5-phenylpentanoic acid |
RefMet Name: | 5-Phenylvaleric acid |
Synonyms: | [PubChem Synonyms] |
Exact Mass: | |
Formula: | C11H14O2 |
InChIKey: | BYHDDXPKOZIZRV-UHFFFAOYSA-N |
ClassyFire superclass: | Lipids and lipid-like molecules [C0000012] |
Massbank MS spectra: | View MS spectra |
NP-MRD NMR spectra: | View NMR spectra |
SMILES: | c1ccc(cc1)CCCCC(=O)O |
Studies: | Available studies (via RefMet name) |
Select appropriate tab below to view additional details:
External database links:
PubChem CID: | 16757 |
HMDB ID: | HMDB0002043 |
Chemspider ID: | 15886 |
METLIN ID: | 6456 |
NP-MRD ID(NMR): | NP0001374 |
EPA CompTox DB: | DTXCID6099720 |
Plant Metabolite Hub(Pmhub): | MS000063253 |
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