RefMet Compound Details
| RefMet ID, RefMet name, exact mass and formula | ||
| RefMet ID | RM0074130 | |
|---|---|---|
| RefMet name | Caproaldehyde | |
| Systematic name | hexanal | |
| Synonyms | PubChem Synonyms | |
| Exact mass | 100.088815 (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 | C6H12O | View other entries in RefMet with this formula |
| Molecular descriptors | ||
| Molfile | 3507 (Download molfile/View MW Metabolite Database details) | |
| InChI | InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3 | |
| InChIKey | JARKCYVAAOWBJS-UHFFFAOYSA-N | View other enantiomers/diastereomers of this metabolite in RefMet |
| SMILES | CCCCCC=O
Run Tanimoto similarity search (with similarity coefficient >=0.6) | |
| Chemical/Biochemical Classification | ||
| Super Class | Fatty Acyls | |
| Main Class | Fatty aldehydes | |
| Sub Class | Fatty aldehydes | |
| Distribution of Caproaldehyde 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 Caproaldehyde | |
| External Links | ||
| Pubchem CID | 6184 | |
| LIPID MAPS | LMFA06000109 | |
| ChEBI ID | 88528 | |
| KEGG ID | C02373 | |
| HMDB ID | HMDB0005994 | |
| Chemspider ID | 5949 | |
| MetaCyc ID | 4-METHYLPENTANAL | |
| EPA CompTox | DTXCID901604 | |
| PhytoHub DB | PHUB001524 | |
| Spectral data for Caproaldehyde 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) | |
Table of KEGG human pathways containing Caproaldehyde
| Pathway ID | Human Pathway | # of reactions |
|---|---|---|
| hsa00140 | Steroid hormone biosynthesis | 1 |
