Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 17:53:26 UTC |
---|
Update Date | 2023-02-21 17:23:00 UTC |
---|
HMDB ID | HMDB0033044 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | 1-(Methylthio)propyl propyl disulfide |
---|
Description | 1-(Methylthio)propyl propyl disulfide belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups. 1-(Methylthio)propyl propyl disulfide has been detected, but not quantified in, several different foods, such as welsh onions (Allium fistulosum), red onion, garden onion (var.), green onion, and garden onions (Allium cepa). This could make 1-(methylthio)propyl propyl disulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-(Methylthio)propyl propyl disulfide. |
---|
Structure | InChI=1S/C7H16S3/c1-4-6-9-10-7(5-2)8-3/h7H,4-6H2,1-3H3 |
---|
Synonyms | Value | Source |
---|
1-(Methylthio)propyl propyl disulphide | Generator | 3-Ethyl-2,4,5-trithiaoctane | HMDB | DL-2,3-Dimethoxy-2,3-diphenylsuccinonitrile | HMDB | meso-2,3-Dimethoxy-2,3-diphenylsuccinnonitrile | HMDB | 1-(Methylsulphanyl)-1-(propyldisulphanyl)propane | Generator |
|
---|
Chemical Formula | C7H16S3 |
---|
Average Molecular Weight | 196.397 |
---|
Monoisotopic Molecular Weight | 196.041412582 |
---|
IUPAC Name | 1-(methylsulfanyl)-1-(propyldisulfanyl)propane |
---|
Traditional Name | 1-(methylsulfanyl)-1-(propyldisulfanyl)propane |
---|
CAS Registry Number | 126876-22-0 |
---|
SMILES | CCCSSC(CC)SC |
---|
InChI Identifier | InChI=1S/C7H16S3/c1-4-6-9-10-7(5-2)8-3/h7H,4-6H2,1-3H3 |
---|
InChI Key | RBSQCQCFXKACSX-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organosulfur compounds |
---|
Class | Organic disulfides |
---|
Sub Class | Dialkyldisulfides |
---|
Direct Parent | Dialkyldisulfides |
---|
Alternative Parents | |
---|
Substituents | - Dialkyldisulfide
- Dialkylthioether
- Sulfenyl compound
- Thioether
- Hydrocarbon derivative
- Aliphatic acyclic compound
|
---|
Molecular Framework | Aliphatic acyclic 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 - 1-(Methylthio)propyl propyl disulfide GC-MS (Non-derivatized) - 70eV, Positive | splash10-002u-9200000000-cac7cf60be9694ff1ed0 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-(Methylthio)propyl propyl disulfide GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-(Methylthio)propyl propyl disulfide 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 - 1-(Methylthio)propyl propyl disulfide 10V, Positive-QTOF | splash10-0002-3900000000-ea6d9f777a649978b27e | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(Methylthio)propyl propyl disulfide 20V, Positive-QTOF | splash10-0a6u-9500000000-77e580ab9fa134b8ecdc | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(Methylthio)propyl propyl disulfide 40V, Positive-QTOF | splash10-004l-9100000000-2b1c754f388c0bb80819 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(Methylthio)propyl propyl disulfide 10V, Negative-QTOF | splash10-0002-9200000000-f15695dc2c7e5f93212e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(Methylthio)propyl propyl disulfide 20V, Negative-QTOF | splash10-0002-9300000000-ee9ef60115d12a06cb00 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(Methylthio)propyl propyl disulfide 40V, Negative-QTOF | splash10-0002-9000000000-a241d769a5bdfcc93cd0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(Methylthio)propyl propyl disulfide 10V, Negative-QTOF | splash10-08mi-9200000000-732b1d0b51a354a509df | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(Methylthio)propyl propyl disulfide 20V, Negative-QTOF | splash10-00fs-9000000000-942bc58c8f979388886b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(Methylthio)propyl propyl disulfide 40V, Negative-QTOF | splash10-0002-9000000000-6854588ee2a738a07d47 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(Methylthio)propyl propyl disulfide 10V, Positive-QTOF | splash10-0fk9-1900000000-824a3167e6a79beec2b5 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(Methylthio)propyl propyl disulfide 20V, Positive-QTOF | splash10-004i-9000000000-0df8542982907ffc3a9f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(Methylthio)propyl propyl disulfide 40V, Positive-QTOF | splash10-002g-9000000000-3ca2524b88285d7c2958 | 2021-09-24 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX 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 | FDB011037 |
---|
KNApSAcK ID | C00056773 |
---|
Chemspider ID | 460903 |
---|
KEGG Compound ID | Not Available |
---|
BioCyc ID | Not Available |
---|
BiGG ID | Not Available |
---|
Wikipedia Link | Not Available |
---|
METLIN ID | Not Available |
---|
PubChem Compound | 528856 |
---|
PDB ID | Not Available |
---|
ChEBI ID | 173961 |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
MarkerDB ID | Not Available |
---|
Good Scents ID | rw1631281 |
---|
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.. .
|
---|