RefMet Compound Details
| RefMet ID, RefMet name, exact mass and formula | ||
| RefMet ID | RM0040469 | |
|---|---|---|
| RefMet name | Cotinine | |
| Systematic name | 1-methyl-5-(pyridin-3-yl)pyrrolidin-2-one | |
| Synonyms | PubChem Synonyms | |
| Exact mass | 176.094963 (neutral) | Calculate m/z:
View other RefMet entries with this exact (neutral) mass: +/- 0.05 amu +/- 0.1 amu +/- 0.2 amu +/- 0.5 amu |
| Formula | C10H12N2O | View other entries in RefMet with this formula |
| Molecular descriptors | ||
| Molfile | 65144 (Download molfile/View MW Metabolite Database details) | |
| InChI | InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1 | |
| InChIKey | UIKROCXWUNQSPJ-VIFPVBQESA-N | View other enantiomers/diastereomers of this metabolite in RefMet |
| SMILES | CN1[C@@H](CCC1=O)c1cccnc1
Run Tanimoto similarity search (with similarity coefficient >=0.6) | |
| Chemical/Biochemical Classification | ||
| Super Class | Alkaloids | |
| Main Class | Pyridine alkaloids | |
| Sub Class | Nicotinic acid alkaloids | |
| Distribution of Cotinine in NMDR studies | ||
| Species | Plot Species distribution | |
| Sample source | Plot Sample source(tissue) distribution | |
| Platform | Platform (MS/NMR) used for detection | |
| Chromatography | Chromatography methods used for detection | |
| Studies | NMDR Studies reporting Cotinine | |
| External Links | ||
| Pubchem CID | 854019 | |
| ChEBI ID | 68641 | |
| HMDB ID | HMDB0001046 | |
| MetaCyc ID | CPD-2742 | |
| EPA CompTox | DTXCID4027577 | |
| Spectral data for Cotinine standards | ||
| BMRB ID(NMR) | View NMR spectra | |
| NP-MRD ID(NMR) | View NMR spectra | |
| MassBank(EU) | View MS spectra | |
| Structural annotation level | ||
| Annotation level | 1 (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition) | |
