Metabolomics Structure Database
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| MW REGNO: | 67539 |
| Common Name: | Benzyl nicotinate |
| Systematic Name: | benzyl pyridine-3-carboxylate |
| RefMet Name: | Benzyl nicotinate |
| Synonyms: | Nicotinic acid benzyl ester; Benzyl pyridine-3-carboxylate; Pycaril; Pykaryl [PubChem Synonyms] |
| Exact Mass: | |
| Formula: | C13H11NO2 |
| InChIKey: | KVYGGMBOZFWZBQ-UHFFFAOYSA-N |
| ClassyFire superclass: | Benzenoids [C0002448] |
| ClassyFire class: | Benzene and substituted derivatives [C0002279] |
| ClassyFire subclass: | Benzyloxycarbonyls [C0001097] |
| ClassyFire direct parent: | Benzyloxycarbonyls [C0001097] |
| SMILES: | c1ccc(cc1)COC(=O)c1cccnc1 |
| Studies: | Available studies (via RefMet name) |
Select appropriate tab below to view additional details:
External database links:
| PubChem CID: | 7191 |
| CHEBI ID: | 31268 |
| HMDB ID: | HMDB0249074 |
| KEGG ID: | C12865 |
| EPA CompTox DB: | DTXCID5026542 |
| Plant Metabolite Hub(Pmhub): | MS000023178 |
Calculated physicochemical properties (?):
| Heavy Atoms: | 16 |
| Rings: | 2 |
| Aromatic Rings: | 2 |
| Rotatable Bonds: | 4 |
| van der Waals Molecular volume: | 197.04 Å3 molecule-1 |
| Toplogical Polar Sufrace Area: | 39.19 Å2 molecule-1 |
| Hydrogen Bond Donors: | 0 |
| Hydrogen Bond Acceptors: | 3 |
| logP: | 2.44 |
| Molar Refractivity: | 59.80 |
| Fraction sp3 Carbons: | 0.08 |
| sp3 Carbons: | 1 |
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
