Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 17:53:04 UTC |
---|
Update Date | 2022-03-07 02:53:32 UTC |
---|
HMDB ID | HMDB0032981 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | 2,3-Diphenylpyrazine |
---|
Description | 2,3-Diphenylpyrazine belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms. Based on a literature review very few articles have been published on 2,3-Diphenylpyrazine. |
---|
Structure | C1=CC=C(C=C1)C1=C(N=CC=N1)C1=CC=CC=C1 InChI=1S/C16H12N2/c1-3-7-13(8-4-1)15-16(18-12-11-17-15)14-9-5-2-6-10-14/h1-12H |
---|
Synonyms | Value | Source |
---|
23-Diphenyl-pyrazine | HMDB |
|
---|
Chemical Formula | C16H12N2 |
---|
Average Molecular Weight | 232.2799 |
---|
Monoisotopic Molecular Weight | 232.100048394 |
---|
IUPAC Name | 2,3-diphenylpyrazine |
---|
Traditional Name | 2,3-diphenylpyrazine |
---|
CAS Registry Number | 1588-89-2 |
---|
SMILES | C1=CC=C(C=C1)C1=C(N=CC=N1)C1=CC=CC=C1 |
---|
InChI Identifier | InChI=1S/C16H12N2/c1-3-7-13(8-4-1)15-16(18-12-11-17-15)14-9-5-2-6-10-14/h1-12H |
---|
InChI Key | PTZIVVDMBCVSMR-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Diazines |
---|
Sub Class | Pyrazines |
---|
Direct Parent | Pyrazines |
---|
Alternative Parents | |
---|
Substituents | - Benzenoid
- Pyrazine
- Monocyclic benzene moiety
- Heteroaromatic compound
- Azacycle
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Aromatic heteromonocyclic compound
|
---|
Molecular Framework | Aromatic heteromonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
---|
Spectra |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 2,3-Diphenylpyrazine GC-MS (Non-derivatized) - 70eV, Positive | splash10-003r-0690000000-c85f0662baacc1e73430 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3-Diphenylpyrazine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Diphenylpyrazine 10V, Positive-QTOF | splash10-001i-0090000000-f0d9b2d5d65f962e0766 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Diphenylpyrazine 20V, Positive-QTOF | splash10-001i-0090000000-84778c604f9f6c13d952 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Diphenylpyrazine 40V, Positive-QTOF | splash10-004i-1910000000-92906a732d0bf13356b9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Diphenylpyrazine 10V, Negative-QTOF | splash10-001i-0090000000-7dd43ee01d8632ee5924 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Diphenylpyrazine 20V, Negative-QTOF | splash10-001i-0090000000-3f9a9e0876d3a65c2763 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Diphenylpyrazine 40V, Negative-QTOF | splash10-003r-2890000000-4cbaab10cbefc5cee8d3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Diphenylpyrazine 10V, Positive-QTOF | splash10-001i-0090000000-1cd052f60e6f1a720dcf | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Diphenylpyrazine 20V, Positive-QTOF | splash10-001i-0090000000-1cd052f60e6f1a720dcf | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Diphenylpyrazine 40V, Positive-QTOF | splash10-001i-0950000000-6d02758e9b0a12105dd0 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Diphenylpyrazine 10V, Negative-QTOF | splash10-001i-0090000000-94c5da06ce8c24221fb4 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Diphenylpyrazine 20V, Negative-QTOF | splash10-001i-0090000000-94c5da06ce8c24221fb4 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Diphenylpyrazine 40V, Negative-QTOF | splash10-0059-0790000000-2cdd77a767784f853175 | 2021-09-25 | Wishart Lab | View Spectrum |
|
---|
Biological Properties |
---|
Cellular Locations | |
---|
Biospecimen Locations | Not Available |
---|
Tissue Locations | Not Available |
---|
Pathways | |
---|
Normal Concentrations |
---|
| Not Available |
---|
Abnormal Concentrations |
---|
| Not Available |
---|
Associated Disorders and Diseases |
---|
Disease References | None |
---|
Associated OMIM IDs | None |
---|
External Links |
---|
DrugBank ID | Not Available |
---|
Phenol Explorer Compound ID | Not Available |
---|
FooDB ID | FDB010968 |
---|
KNApSAcK ID | Not Available |
---|
Chemspider ID | 213276 |
---|
KEGG Compound ID | Not Available |
---|
BioCyc ID | Not Available |
---|
BiGG ID | Not Available |
---|
Wikipedia Link | Not Available |
---|
METLIN ID | Not Available |
---|
PubChem Compound | 243907 |
---|
PDB ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
MarkerDB ID | Not Available |
---|
Good Scents ID | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
Material Safety Data Sheet (MSDS) | Not Available |
---|
General References | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
---|