RefMet Compound Details
| RefMet ID, RefMet name, exact mass and formula | ||
| RefMet ID | RM0136564 | |
|---|---|---|
| RefMet name | Carvedilol | |
| Systematic name | [3-(9H-carbazol-4-yloxy)-2-hydroxypropyl][2-(2-methoxyphenoxy)ethyl]amine | |
| Synonyms | PubChem Synonyms | |
| Exact mass | 406.189257 (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 | C24H26N2O4 | View other entries in RefMet with this formula |
| Molecular descriptors | ||
| Molfile | 43359 (Download molfile/View MW Metabolite Database details) | |
| InChI | InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H, 13-16H2,1H3 | |
| InChIKey | OGHNVEJMJSYVRP-UHFFFAOYSA-N | View other enantiomers/diastereomers of this metabolite in RefMet |
| SMILES | COc1ccccc1OCCNCC(COc1cccc2c1c1ccccc1[nH]2)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 Carvedilol 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 Carvedilol | |
| External Links | ||
| Pubchem CID | 2585 | |
| ChEBI ID | 3441 | |
| KEGG ID | C06875 | |
| HMDB ID | HMDB0015267 | |
| Chemspider ID | 2487 | |
| EPA CompTox | DTXCID602747 | |
| Spectral data for Carvedilol standards | ||
| 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) | |
