Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 17:45:33 UTC |
---|
Update Date | 2022-03-07 02:53:07 UTC |
---|
HMDB ID | HMDB0031801 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | (±)-Mephosfolan |
---|
Description | (±)-Mephosfolan, also known as cytrolane or mephosfolan, belongs to the class of organic compounds known as phosphate esters. These are organic compounds containing phosphoric acid ester functional group, with the general structure R1P(=O)(R2)OR3. R1,R2 = O,N, or halogen atom; R3 = organyl group. Based on a literature review very few articles have been published on (±)-Mephosfolan. |
---|
Structure | CCOP(=O)(OCC)\N=C1\SCC(C)S1 InChI=1S/C8H16NO3PS2/c1-4-11-13(10,12-5-2)9-8-14-6-7(3)15-8/h7H,4-6H2,1-3H3/b9-8- |
---|
Synonyms | Value | Source |
---|
Cytrolane | HMDB | Cyclic propylene-p,p-diethyl phosphonodithioimidocarbonate | HMDB | Mephosfolan | HMDB |
|
---|
Chemical Formula | C8H16NO3PS2 |
---|
Average Molecular Weight | 269.321 |
---|
Monoisotopic Molecular Weight | 269.030921275 |
---|
IUPAC Name | (2Z)-N-(diethoxyphosphoryl)-4-methyl-1,3-dithiolan-2-imine |
---|
Traditional Name | (2Z)-N-(diethoxyphosphoryl)-4-methyl-1,3-dithiolan-2-imine |
---|
CAS Registry Number | Not Available |
---|
SMILES | CCOP(=O)(OCC)\N=C1\SCC(C)S1 |
---|
InChI Identifier | InChI=1S/C8H16NO3PS2/c1-4-11-13(10,12-5-2)9-8-14-6-7(3)15-8/h7H,4-6H2,1-3H3/b9-8- |
---|
InChI Key | LTQSAUHRSCMPLD-HJWRWDBZSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as phosphate esters. These are organic compounds containing phosphoric acid ester functional group, with the general structure R1P(=O)(R2)OR3. R1,R2 = O,N, or halogen atom; R3 = organyl group. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic acids and derivatives |
---|
Class | Organic phosphoric acids and derivatives |
---|
Sub Class | Phosphate esters |
---|
Direct Parent | Phosphate esters |
---|
Alternative Parents | |
---|
Substituents | - Phosphoric acid ester
- 1,3-dithiolane
- Dithiolane
- Organoheterocyclic compound
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Aliphatic heteromonocyclic compound
|
---|
Molecular Framework | Aliphatic 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 IndicesUnderivatized | Show more...
---|
Spectra |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - (±)-Mephosfolan GC-MS (Non-derivatized) - 70eV, Positive | splash10-022a-7290000000-74b0c3c15009ececdcad | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (±)-Mephosfolan GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (±)-Mephosfolan 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 - (±)-Mephosfolan 10V, Positive-QTOF | splash10-03dl-1290000000-24bffc1e3ea436460218 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-Mephosfolan 20V, Positive-QTOF | splash10-03di-0390000000-b35d388e73c4b00cdee5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-Mephosfolan 40V, Positive-QTOF | splash10-0200-9540000000-3ec391819e43ee42ba69 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-Mephosfolan 10V, Negative-QTOF | splash10-0avi-9330000000-e9640caf10829e21300c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-Mephosfolan 20V, Negative-QTOF | splash10-016u-4900000000-b5160023d3d3df109e37 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-Mephosfolan 40V, Negative-QTOF | splash10-00di-9100000000-4d2b099bc8c84dbfcea1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-Mephosfolan 10V, Positive-QTOF | splash10-00di-0490000000-891dc339a890f9c3e649 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-Mephosfolan 20V, Positive-QTOF | splash10-01q9-0980000000-0119d33aff02c2aa04d2 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-Mephosfolan 40V, Positive-QTOF | splash10-001i-1900000000-6464b2b77154c5f88585 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-Mephosfolan 10V, Negative-QTOF | splash10-014i-0390000000-975a5572912307f002ce | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-Mephosfolan 20V, Negative-QTOF | splash10-001i-3920000000-ea6f2c3bd25325dd7355 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-Mephosfolan 40V, Negative-QTOF | splash10-0a4i-9400000000-9d135c1bd5f5b6019f02 | 2021-09-22 | Wishart Lab | View Spectrum |
| Show more...
---|
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 | FDB008474 |
---|
KNApSAcK ID | Not Available |
---|
Chemspider ID | 10468603 |
---|
KEGG Compound ID | Not Available |
---|
BioCyc ID | Not Available |
---|
BiGG ID | Not Available |
---|
Wikipedia Link | Not Available |
---|
METLIN ID | Not Available |
---|
PubChem Compound | 5372582 |
---|
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.. .
|
---|