Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2021-09-11 08:48:47 UTC |
---|
Update Date | 2021-09-26 23:03:27 UTC |
---|
HMDB ID | HMDB0251454 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | Diphenyl-1-pyrenylphosphine |
---|
Description | Diphenyl-1-pyrenylphosphine belongs to the class of organic compounds known as phenylphosphines and derivatives. Phenylphosphines and derivatives are compounds containing a phenylphosphine, which consists of phosphine substituent bound to a phenyl group. Based on a literature review very few articles have been published on Diphenyl-1-pyrenylphosphine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Diphenyl-1-pyrenylphosphine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Diphenyl-1-pyrenylphosphine 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 | C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C=C1 InChI=1S/C28H19P/c1-3-10-23(11-4-1)29(24-12-5-2-6-13-24)26-19-17-22-15-14-20-8-7-9-21-16-18-25(26)28(22)27(20)21/h1-19H |
---|
Synonyms | Not Available |
---|
Chemical Formula | C28H19P |
---|
Average Molecular Weight | 386.434 |
---|
Monoisotopic Molecular Weight | 386.12243761 |
---|
IUPAC Name | diphenyl(pyren-1-yl)phosphane |
---|
Traditional Name | diphenyl(pyren-1-yl)phosphane |
---|
CAS Registry Number | Not Available |
---|
SMILES | C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C=C1 |
---|
InChI Identifier | InChI=1S/C28H19P/c1-3-10-23(11-4-1)29(24-12-5-2-6-13-24)26-19-17-22-15-14-20-8-7-9-21-16-18-25(26)28(22)27(20)21/h1-19H |
---|
InChI Key | DSYGKYCYNVHCNQ-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as phenylphosphines and derivatives. Phenylphosphines and derivatives are compounds containing a phenylphosphine, which consists of phosphine substituent bound to a phenyl group. |
---|
Kingdom | Organic compounds |
---|
Super Class | Benzenoids |
---|
Class | Benzene and substituted derivatives |
---|
Sub Class | Phenylphosphines and derivatives |
---|
Direct Parent | Phenylphosphines and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Triphenylphosphine
- Pyrene
- Phenanthrene
- Naphthalene
- Phenylphosphine
- Phosphine
- Organopnictogen compound
- Hydrocarbon derivative
- Organophosphorus compound
- Aromatic homopolycyclic compound
|
---|
Molecular Framework | Aromatic homopolycyclic 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 | |
---|
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 - Diphenyl-1-pyrenylphosphine GC-MS (Non-derivatized) - 70eV, Positive | splash10-000i-4009000000-c3e3664ca231c4fd345a | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Diphenyl-1-pyrenylphosphine 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 - Diphenyl-1-pyrenylphosphine 10V, Positive-QTOF | splash10-000i-0009000000-8e5fd374274b54b4dfcd | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Diphenyl-1-pyrenylphosphine 20V, Positive-QTOF | splash10-000i-0009000000-8e5fd374274b54b4dfcd | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Diphenyl-1-pyrenylphosphine 40V, Positive-QTOF | splash10-0019-0409000000-173705455232f90925b8 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Diphenyl-1-pyrenylphosphine 10V, Negative-QTOF | splash10-000i-0009000000-022c3f0a319055dd10d2 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Diphenyl-1-pyrenylphosphine 20V, Negative-QTOF | splash10-000i-0009000000-022c3f0a319055dd10d2 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Diphenyl-1-pyrenylphosphine 40V, Negative-QTOF | splash10-000i-0009000000-89cab23a931d486532d1 | 2021-10-12 | Wishart Lab | View Spectrum |
|
---|
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 | 115544 |
---|
KEGG Compound ID | Not Available |
---|
BioCyc ID | Not Available |
---|
BiGG ID | Not Available |
---|
Wikipedia Link | Not Available |
---|
METLIN ID | Not Available |
---|
PubChem Compound | 130626 |
---|
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 ]
|
---|