RefMet Compound Details
| RefMet ID, RefMet name, exact mass and formula | ||
| RefMet ID | RM0136145 | |
|---|---|---|
| RefMet name | Ranitidine | |
| Systematic name | dimethyl[(5-{[(2-{[(E)-1-(methylamino)-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}furan-2-yl)methyl]amine | |
| Synonyms | PubChem Synonyms | |
| Exact mass | 314.141263 (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 | C13H22N4O3S | View other entries in RefMet with this formula |
| Molecular descriptors | ||
| Molfile | 37937 (Download molfile/View MW Metabolite Database details) | |
| InChI | InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ | |
| InChIKey | VMXUWOKSQNHOCA-UKTHLTGXSA-N | View other enantiomers/diastereomers of this metabolite in RefMet |
| SMILES | CN/C(=C\[N+](=O)[O-])/NCCSCc1ccc(CN(C)C)o1
Run Tanimoto similarity search (with similarity coefficient >=0.6) | |
| Chemical/Biochemical Classification | ||
| Super Class | Organic nitrogen compounds | |
| Main Class | Amines | |
| Sub Class | Aralkylamines | |
| Distribution of Ranitidine 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 Ranitidine | |
| External Links | ||
| Pubchem CID | 3001055 | |
| ChEBI ID | 8776 | |
| KEGG ID | D00673 | |
| HMDB ID | HMDB0001930 | |
| Chemspider ID | 2272523 | |
| EPA CompTox | DTXCID10197450 | |
| Spectral data for Ranitidine standards | ||
| MassBank(EU) | View MS spectra | |
| Structural annotation level | ||
| Annotation level | 1 (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition) | |
