You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2017-11-21 18:19:56 UTC |
---|
Update Date | 2022-03-07 03:18:14 UTC |
---|
HMDB ID | HMDB0240250 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | Phenyltoloxamine |
---|
Description | Phenyltoloxamine belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. In humans, phenyltoloxamine is involved in the phenyltoloxamine h1-antihistamine action pathway. Phenyltoloxamine is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on Phenyltoloxamine. |
---|
Structure | CN(C)CCOC1=CC=CC=C1CC1=CC=CC=C1 InChI=1S/C17H21NO/c1-18(2)12-13-19-17-11-7-6-10-16(17)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3 |
---|
Synonyms | Value | Source |
---|
Antin | HMDB | Bistrimin | HMDB | Bristamin | HMDB | C 5581H | HMDB | Histionex | HMDB | PRN | HMDB | Phenoxadrin | HMDB | Phenoxadrine | HMDB | Phentoloxamine | HMDB | Phenyltoxamine | HMDB | Phenyltoloxamine | HMDB | Phenyltoloxamine hydrochloride | MeSH, HMDB | N,N-Dimethyl-2-(alpha-phenyl-O-tolyloxy)ethylamine | MeSH, HMDB |
|
---|
Chemical Formula | C17H21NO |
---|
Average Molecular Weight | 255.361 |
---|
Monoisotopic Molecular Weight | 255.1623143 |
---|
IUPAC Name | [2-(2-benzylphenoxy)ethyl]dimethylamine |
---|
Traditional Name | phenyltoloxamine |
---|
CAS Registry Number | 92-12-6 |
---|
SMILES | CN(C)CCOC1=CC=CC=C1CC1=CC=CC=C1 |
---|
InChI Identifier | InChI=1S/C17H21NO/c1-18(2)12-13-19-17-11-7-6-10-16(17)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3 |
---|
InChI Key | IZRPKIZLIFYYKR-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. |
---|
Kingdom | Organic compounds |
---|
Super Class | Benzenoids |
---|
Class | Benzene and substituted derivatives |
---|
Sub Class | Diphenylmethanes |
---|
Direct Parent | Diphenylmethanes |
---|
Alternative Parents | |
---|
Substituents | - Diphenylmethane
- Phenoxy compound
- Phenol ether
- Alkyl aryl ether
- Tertiary aliphatic amine
- Tertiary amine
- Ether
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Amine
- Aromatic homomonocyclic compound
|
---|
Molecular Framework | Aromatic homomonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | Not Available |
---|
Process | |
---|
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 |
---|
Experimental GC-MS | GC-MS Spectrum - Phenyltoloxamine EI-B (Non-derivatized) | splash10-0a4i-9000000000-4846204db840aa67d3e1 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Phenyltoloxamine EI-B (Non-derivatized) | splash10-0a4i-9000000000-4846204db840aa67d3e1 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Phenyltoloxamine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-9310000000-aca16420b31b99447337 | 2017-08-28 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Phenyltoloxamine 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 - Phenyltoloxamine 10V, Positive-QTOF | splash10-0a4i-2290000000-b209d33964c08b4cd631 | 2017-07-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phenyltoloxamine 20V, Positive-QTOF | splash10-00di-9330000000-bf932229994788386be6 | 2017-07-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phenyltoloxamine 40V, Positive-QTOF | splash10-0006-9300000000-a8e2773be1f33eee8f51 | 2017-07-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phenyltoloxamine 10V, Negative-QTOF | splash10-0udi-1390000000-a92340da8cccbb6ff2cf | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phenyltoloxamine 20V, Negative-QTOF | splash10-0f89-3940000000-529ec6e73c0e19911b23 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phenyltoloxamine 40V, Negative-QTOF | splash10-000x-9600000000-62cec0cdc570e1dc9b13 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phenyltoloxamine 10V, Positive-QTOF | splash10-0ab9-4190000000-f3496d6ee34be6705f1b | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phenyltoloxamine 20V, Positive-QTOF | splash10-00di-9000000000-38924d94b42b6335fa1d | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phenyltoloxamine 40V, Positive-QTOF | splash10-00di-9100000000-a95aaf8ba0dc2eee08cb | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phenyltoloxamine 10V, Negative-QTOF | splash10-0udi-0490000000-f952c76740c44451a014 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phenyltoloxamine 20V, Negative-QTOF | splash10-001i-1900000000-5ca4860904a5d521b8d9 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phenyltoloxamine 40V, Negative-QTOF | splash10-001i-2900000000-6e6e6dbea1a924160dd2 | 2021-09-25 | Wishart Lab | View Spectrum |
|
---|
Biological Properties |
---|
Cellular Locations | Not Available |
---|
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 | DB11160 |
---|
Phenol Explorer Compound ID | Not Available |
---|
FooDB ID | Not Available |
---|
KNApSAcK ID | Not Available |
---|
Chemspider ID | 6810 |
---|
KEGG Compound ID | Not Available |
---|
BioCyc ID | Not Available |
---|
BiGG ID | Not Available |
---|
Wikipedia Link | Phenyltoloxamine |
---|
METLIN ID | Not Available |
---|
PubChem Compound | Not Available |
---|
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 | - HOEKSTRA JB, TISCH DE, RAKIETEN N, DICKISON HL: Pharmacological properties of a new antihistaminic agent, phenyltoloxamine (Bristamin). J Am Pharm Assoc Am Pharm Assoc. 1953 Oct;42(10):587-93. [PubMed:13096396 ]
|
---|