Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2021-09-11 03:42:41 UTC |
---|
Update Date | 2021-09-26 22:59:55 UTC |
---|
HMDB ID | HMDB0249208 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | Bilineal |
---|
Description | Bilineal belongs to the class of organic compounds known as tetrapyrroles and derivatives. These are polycyclic aromatic compounds containing four pyrrole rings joined by one-carbon units linking position 2 of one pyrrole ring to position 5 of the next. Based on a literature review a significant number of articles have been published on Bilineal. This compound has been identified in human blood as reported by (PMID: 31557052 ). Bilineal is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Bilineal is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
---|
Structure | O=CC1=CC=C(N1)C=C1C=CC(C=C2C=CC(C=C3C=CC=N3)=N2)=N1 InChI=1S/C20H14N4O/c25-13-20-8-7-19(24-20)12-18-6-5-17(23-18)11-16-4-3-15(22-16)10-14-2-1-9-21-14/h1-13,24H |
---|
Synonyms | Not Available |
---|
Chemical Formula | C20H14N4O |
---|
Average Molecular Weight | 326.359 |
---|
Monoisotopic Molecular Weight | 326.116761087 |
---|
IUPAC Name | 5-{[5-({5-[(2H-pyrrol-2-ylidene)methyl]-2H-pyrrol-2-ylidene}methyl)-2H-pyrrol-2-ylidene]methyl}-1H-pyrrole-2-carbaldehyde |
---|
Traditional Name | 5-[(5-{[5-(pyrrol-2-ylidenemethyl)pyrrol-2-ylidene]methyl}pyrrol-2-ylidene)methyl]-1H-pyrrole-2-carbaldehyde |
---|
CAS Registry Number | Not Available |
---|
SMILES | O=CC1=CC=C(N1)C=C1C=CC(C=C2C=CC(C=C3C=CC=N3)=N2)=N1 |
---|
InChI Identifier | InChI=1S/C20H14N4O/c25-13-20-8-7-19(24-20)12-18-6-5-17(23-18)11-16-4-3-15(22-16)10-14-2-1-9-21-14/h1-13,24H |
---|
InChI Key | CQJBDROUAKRUDP-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as tetrapyrroles and derivatives. These are polycyclic aromatic compounds containing four pyrrole rings joined by one-carbon units linking position 2 of one pyrrole ring to position 5 of the next. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Tetrapyrroles and derivatives |
---|
Sub Class | Not Available |
---|
Direct Parent | Tetrapyrroles and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Tetrapyrrole skeleton
- Dipyrrin
- Aryl-aldehyde
- Substituted pyrrole
- Pyrrole
- Heteroaromatic compound
- Ketimine
- Propargyl-type 1,3-dipolar organic compound
- Azacycle
- Organic 1,3-dipolar compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Aldehyde
- Imine
- Organic nitrogen compound
- Aromatic heteromonocyclic compound
|
---|
Molecular Framework | Aromatic heteromonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | Not Available |
---|
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 | | Show more...
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
Bilineal,1TMS,isomer #1 | C[Si](C)(C)N1C(C=O)=CC=C1C=C1C=CC(C=C2C=CC(C=C3C=CC=N3)=N2)=N1 | 3820.4 | Semi standard non polar | 33892256 | Bilineal,1TMS,isomer #1 | C[Si](C)(C)N1C(C=O)=CC=C1C=C1C=CC(C=C2C=CC(C=C3C=CC=N3)=N2)=N1 | 3451.0 | Standard non polar | 33892256 | Bilineal,1TMS,isomer #1 | C[Si](C)(C)N1C(C=O)=CC=C1C=C1C=CC(C=C2C=CC(C=C3C=CC=N3)=N2)=N1 | 4640.5 | Standard polar | 33892256 | Bilineal,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C(C=O)=CC=C1C=C1C=CC(C=C2C=CC(C=C3C=CC=N3)=N2)=N1 | 3987.8 | Semi standard non polar | 33892256 | Bilineal,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C(C=O)=CC=C1C=C1C=CC(C=C2C=CC(C=C3C=CC=N3)=N2)=N1 | 3645.2 | Standard non polar | 33892256 | Bilineal,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C(C=O)=CC=C1C=C1C=CC(C=C2C=CC(C=C3C=CC=N3)=N2)=N1 | 4739.8 | Standard polar | 33892256 |
| Show more...
---|
Spectra |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - Bilineal GC-MS (Non-derivatized) - 70eV, Positive | splash10-002b-0792000000-468678a77d73e4914835 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Bilineal 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 - Bilineal 10V, Positive-QTOF | splash10-004i-0009000000-f620027a0ca659b2913d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bilineal 20V, Positive-QTOF | splash10-002b-0098000000-bc8243c27653beeeb757 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bilineal 40V, Positive-QTOF | splash10-0h4n-0194000000-e734068e59f6d9da7b7b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bilineal 10V, Negative-QTOF | splash10-004i-0029000000-da194621737d484ef762 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bilineal 20V, Negative-QTOF | splash10-004j-0059000000-f3ba27cf881507601466 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bilineal 40V, Negative-QTOF | splash10-0aos-0191000000-48fe516c45627c5b635f | 2021-10-12 | Wishart Lab | View Spectrum |
| Show more...
---|
Biological Properties |
---|
Cellular Locations | Not Available |
---|
Biospecimen Locations | |
---|
Tissue Locations | Not Available |
---|
Pathways | |
---|
Normal Concentrations |
---|
| |
Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
|
---|
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 | Not Available |
---|
KNApSAcK ID | Not Available |
---|
Chemspider ID | 65998567 |
---|
KEGG Compound ID | Not Available |
---|
BioCyc ID | Not Available |
---|
BiGG ID | Not Available |
---|
Wikipedia Link | Not Available |
---|
METLIN ID | Not Available |
---|
PubChem Compound | 90843149 |
---|
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 | - Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]
|
---|