RefMet Compound Details
| RefMet ID, RefMet name, exact mass and formula | ||
| RefMet ID | RM0053118 | |
|---|---|---|
| RefMet name | Ondansetron | |
| Systematic name | 9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-4-one | |
| Synonyms | PubChem Synonyms | |
| Exact mass | 293.152812 (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 | C18H19N3O | View other entries in RefMet with this formula |
| Molecular descriptors | ||
| Molfile | 38717 (Download molfile/View MW Metabolite Database details) | |
| InChI | InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3 | |
| InChIKey | FELGMEQIXOGIFQ-UHFFFAOYSA-N | View other enantiomers/diastereomers of this metabolite in RefMet |
| SMILES | Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O
Run Tanimoto similarity search (with similarity coefficient >=0.6) | |
| Chemical/Biochemical Classification | ||
| Super Class | Alkaloids | |
| Main Class | Tryptophan alkaloids | |
| Sub Class | Carbazole alkaloids | |
| Distribution of Ondansetron 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 Ondansetron | |
| External Links | ||
| Pubchem CID | 4595 | |
| ChEBI ID | 7773 | |
| KEGG ID | C07325 | |
| HMDB ID | HMDB0005035 | |
| Chemspider ID | 4434 | |
| EPA CompTox | DTXCID803393 | |
| Spectral data for Ondansetron standards | ||
| MassBank(EU) | View MS spectra | |
| Structural annotation level | ||
| Annotation level | 1 (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition) | |
