RefMet Compound Details
| RefMet ID, RefMet name, exact mass and formula | ||
| RefMet ID | RM0049371 | |
|---|---|---|
| RefMet name | Benzene | |
| Systematic name | benzene | |
| Synonyms | PubChem Synonyms | |
| Exact mass | 78.046950 (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 | C6H6 | View other entries in RefMet with this formula |
| Molecular descriptors | ||
| Molfile | 37835 (Download molfile/View MW Metabolite Database details) | |
| InChI | InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H | |
| InChIKey | UHOVQNZJYSORNB-UHFFFAOYSA-N | View other enantiomers/diastereomers of this metabolite in RefMet |
| SMILES | c1ccccc1
Run Tanimoto similarity search (with similarity coefficient >=0.6) | |
| Chemical/Biochemical Classification | ||
| Super Class | Benzenoids | |
| Main Class | Benzenes | |
| Sub Class | Other benzenes | |
| Distribution of Benzene 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 Benzene | |
| External Links | ||
| Pubchem CID | 241 | |
| ChEBI ID | 16716 | |
| KEGG ID | C01407 | |
| HMDB ID | HMDB0001505 | |
| Chemspider ID | 236 | |
| MetaCyc ID | BENZENE | |
| EPA CompTox | DTXCID20135 | |
| Spectral data for Benzene 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 reactions in human pathways involving Benzene
| Rxn ID | KEGG Reaction | Enzyme |
|---|---|---|
| R03543 | Benzene + Oxygen + NADH + H+ <=> cis-1,2-Dihydrobenzene-1,2-diol + NAD+ | benzene,NADH:oxygene 1,2-oxidoreductase |
