RefMet Compound Details
| RefMet ID, RefMet name, exact mass and formula | ||
| RefMet ID | RM0136662 | |
|---|---|---|
| RefMet name | 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-butanone | |
| Systematic name | 4-(2,6,6-trimethylcyclohex-1-en-1-yl)butan-2-one | |
| Synonyms | PubChem Synonyms | |
| Exact mass | 194.167065 (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 | C13H22O | View other entries in RefMet with this formula |
| Molecular descriptors | ||
| Molfile | 45776 (Download molfile/View MW Metabolite Database details) | |
| InChI | InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-9H2,1-4H3 | |
| InChIKey | QJJDNZGPQDGNDX-UHFFFAOYSA-N | View other enantiomers/diastereomers of this metabolite in RefMet |
| SMILES | CC1=C(CCC(=O)C)C(C)(C)CCC1
Run Tanimoto similarity search (with similarity coefficient >=0.6) | |
| Chemical/Biochemical Classification | ||
| Super Class | Prenol Lipids | |
| Main Class | Isoprenoids | |
| Sub Class | C15 isoprenoids | |
| Distribution of 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-butanone 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 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-butanone | |
| External Links | ||
| Pubchem CID | 519382 | |
| ChEBI ID | 18015 | |
| KEGG ID | C03527 | |
| HMDB ID | HMDB0032913 | |
| Chemspider ID | 453036 | |
| MetaCyc ID | OXIDIZED-LATIA-LUCIFERIN | |
| EPA CompTox | DTXCID2027200 | |
| Structural annotation level | ||
| Annotation level | 1 (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition) | |
