RefMet Compound Details
| RefMet ID, RefMet name, exact mass and formula | ||
| RefMet ID | RM0158815 | |
|---|---|---|
| RefMet name | Sinapine | |
| Systematic name | 2-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-N,N,N-trimethylethanaminium | |
| Synonyms | PubChem Synonyms | |
| Exact mass | 310.165448 (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 | C16H24NO5 | View other entries in RefMet with this formula |
| Molecular descriptors | ||
| Molfile | 50467 (Download molfile/View MW Metabolite Database details) | |
| InChI | InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1 | |
| InChIKey | HUJXHFRXWWGYQH-UHFFFAOYSA-O | View other enantiomers/diastereomers of this metabolite in RefMet |
| SMILES | C[N+](C)(C)CCOC(=O)/C=C/c1cc(c(c(c1)OC)O)OC
Run Tanimoto similarity search (with similarity coefficient >=0.6) | |
| Chemical/Biochemical Classification | ||
| Super Class | Organic acids | |
| Main Class | Phenylpropanoids | |
| Sub Class | Cinnamic acids | |
| Distribution of Sinapine 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 Sinapine | |
| External Links | ||
| Pubchem CID | 5280385 | |
| ChEBI ID | 16353 | |
| KEGG ID | C00933 | |
| HMDB ID | HMDB0029379 | |
| MetaCyc ID | O-SINAPOYLCHOLINE | |
| EPA CompTox | DTXCID5094448 | |
| PhytoHub DB | PHUB000639 | |
| Spectral data for Sinapine standards | ||
| MassBank(EU) | View MS spectra | |
| Structural annotation level | ||
| Annotation level | 1 (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition) | |
