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Biological Magnetic Resonance Data BankA Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules |
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Trigonelline
Trigonelline synonyms
3-Carboxy-1-methylpyridinium hydroxide inner salt; 3-Carboxy-1-methylpyridinium hydroxide, inner salt; Coffearine; N-Methylnicotinate; Caffearine; Betain nicotinate; Pyridinium, 3-carboxy-1-methyl-, hydroxide, inner salt (8CI); Coffearin; Nicotinic acid N-methylbetaine; Caffearin; Trigenolline
Graphical representations:
View large 3D structure
Molecular Formula: C7H8NO2+
Natural Isotopic Abundance Mass: 138.14392
Mono-Isotopic Molecular Masses:
- C12N14: 138.0555035062
- C13N14: 145.0789873708
- C12N15: 139.0525383994
- C13N15: 146.076022264
InChI string: InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1
IUPAC: 1-methylpyridine-5-carboxylate
PubChem Compound (CID): 5570KEGG Compound ID: C01004
CAS Registry number: 535-83-1 60388-20-7 6138-41-6
ChEBI: 18123
CCRIS: 1332
Beilstein Handbook Reference: 5-22-02-00143
EINECS: 208-620-5
Reference data were obtained primarily from the PubChem database.
Three dimensional molecular rendering uses Jmol.
InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773)