RefMet Compound Details
| RefMet ID, RefMet name, exact mass and formula | ||
| RefMet ID | RM0118430 | |
|---|---|---|
| RefMet name | 2,6-Di-tert-butylbenzoquinone | |
| Systematic name | 2,6-di-tert-butylcyclohexa-2,5-diene-1,4-dione | |
| Synonyms | PubChem Synonyms | |
| Exact mass | 220.146330 (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 | C14H20O2 | View other entries in RefMet with this formula |
| Molecular descriptors | ||
| Molfile | 42496 (Download molfile/View MW Metabolite Database details) | |
| InChI | InChI=1S/C14H20O2/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8H,1-6H3 | |
| InChIKey | RDQSIADLBQFVMY-UHFFFAOYSA-N | View other enantiomers/diastereomers of this metabolite in RefMet |
| SMILES | CC(C)(C)C1=CC(=O)C=C(C1=O)C(C)(C)C
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 2,6-Di-tert-butylbenzoquinone 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 2,6-Di-tert-butylbenzoquinone | |
| External Links | ||
| Pubchem CID | 12867 | |
| ChEBI ID | 89187 | |
| HMDB ID | HMDB0013817 | |
| Chemspider ID | 12336 | |
| Spectral data for 2,6-Di-tert-butylbenzoquinone standards | ||
| MassBank(EU) | View MS spectra | |
| Structural annotation level | ||
| Annotation level | 1 (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition) | |
