RefMet Compound Details
| RefMet ID, RefMet name, exact mass and formula | ||
| RefMet ID | RM0027757 | |
|---|---|---|
| RefMet name | Cuminaldehyde | |
| Systematic name | 4-(propan-2-yl)benzaldehyde | |
| Synonyms | PubChem Synonyms | |
| Exact mass | 148.088815 (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 | C10H12O | View other entries in RefMet with this formula |
| Molecular descriptors | ||
| Molfile | 38081 (Download molfile/View MW Metabolite Database details) | |
| InChI | InChI=1S/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H,1-2H3 | |
| InChIKey | WTWBUQJHJGUZCY-UHFFFAOYSA-N | View other enantiomers/diastereomers of this metabolite in RefMet |
| SMILES | CC(C)c1ccc(cc1)C=O
Run Tanimoto similarity search (with similarity coefficient >=0.6) | |
| Chemical/Biochemical Classification | ||
| Super Class | Prenol Lipids | |
| Main Class | Isoprenoids | |
| Sub Class | C10 isoprenoids | |
| Distribution of Cuminaldehyde 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 Cuminaldehyde | |
| External Links | ||
| Pubchem CID | 326 | |
| ChEBI ID | 28671 | |
| KEGG ID | C06577 | |
| HMDB ID | HMDB0002214 | |
| Chemspider ID | 21106431 | |
| MetaCyc ID | CPD-1003 | |
| EPA CompTox | DTXCID601974 | |
| PhytoHub DB | PHUB000038 | |
| Spectral data for Cuminaldehyde standards | ||
| BMRB 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) | |
