RefMet Compound Details
| RefMet ID, RefMet name, exact mass and formula | ||
| RefMet ID | RM0108819 | |
|---|---|---|
| RefMet name | Seneciphylline | |
| Systematic name | [(5S,7R)-5-acetoxy-7-[(E)-2-methylbut-2-enoyl]oxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl (E)-2-(3-methylbut-2-enoyloxymethyl)but-2-enoate | |
| Synonyms | PubChem Synonyms | |
| Exact mass | 333.157623 (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 | C18H23NO5 | View other entries in RefMet with this formula |
| Molecular descriptors | ||
| Molfile | 70413 (Download molfile/View MW Metabolite Database details) | |
| InChI | InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4-/t 14?,15?,18-/m1/s1 | |
| InChIKey | FCEVNJIUIMLVML-GOQJIKJNSA-N | View other enantiomers/diastereomers of this metabolite in RefMet |
| SMILES | C/C=C\1/CC(=C)[C@](C)(C(=O)OCC2=CCN3CCC(C23)OC1=O)O
Run Tanimoto similarity search (with similarity coefficient >=0.6) | |
| Chemical/Biochemical Classification | ||
| Super Class | Alkaloids | |
| Main Class | Alkaloids | |
| Sub Class | Other alkaloids | |
| Distribution of Seneciphylline 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 Seneciphylline | |
| External Links | ||
| Pubchem CID | 118701603 | |
| ChEBI ID | 9108 | |
| KEGG ID | C10391 | |
| HMDB ID | HMDB0258231 | |
| Spectral data for Seneciphylline standards | ||
| MassBank(EU) | View MS spectra | |
| Structural annotation level | ||
| Annotation level | 1 (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition) | |
