Record Information |
---|
Version | 1.0 |
---|
Creation date | 2010-04-08 22:15:37 UTC |
---|
Update date | 2019-11-26 03:20:13 UTC |
---|
Primary ID | FDB021322 |
---|
Secondary Accession Numbers | |
---|
Chemical Information |
---|
FooDB Name | (E,E)-Di-1-propenyl disulfide |
---|
Description | (E,E)-Di-1-propenyl disulfide belongs to the class of organic compounds known as organic disulfides. These are organosulfur compounds with the general formula RSSR' (R,R' = alkyl, aryl) (E,E)-Di-1-propenyl disulfide has been detected, but not quantified in, several different foods, such as green onion, onion-family vegetables, red onion, garden onions (Allium cepa), and garden onion (var.). This could make (e,e)-di-1-propenyl disulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (E,E)-Di-1-propenyl disulfide. |
---|
CAS Number | 23838-23-5 |
---|
Structure | |
---|
Synonyms | Synonym | Source |
---|
Not Available | Not Available |
|
---|
Predicted Properties | |
---|
Chemical Formula | C6H10S2 |
---|
IUPAC name | (1Z)-1-[(1Z)-prop-1-en-1-yldisulfanyl]prop-1-ene |
---|
InChI Identifier | InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-6H,1-2H3/b5-3-,6-4- |
---|
InChI Key | FHSDVOJKLYJNCQ-GLIMQPGKSA-N |
---|
Isomeric SMILES | C\C=C/SS\C=C/C |
---|
Average Molecular Weight | 146.274 |
---|
Monoisotopic Molecular Weight | 146.0223917 |
---|
Classification |
---|
Description | Belongs to the class of organic compounds known as organic disulfides. These are organosulfur compounds with the general formula RSSR' (R,R' = alkyl, aryl). |
---|
Kingdom | Organic compounds |
---|
Super Class | Organosulfur compounds |
---|
Class | Organic disulfides |
---|
Sub Class | Not Available |
---|
Direct Parent | Organic disulfides |
---|
Alternative Parents | |
---|
Substituents | - Organic disulfide
- Sulfenyl compound
- Hydrocarbon derivative
- Aliphatic acyclic compound
|
---|
Molecular Framework | Aliphatic acyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
|
Disposition | Route of exposure: Biological location: Source: |
---|
Role | Biological role: |
---|
Physico-Chemical Properties - Experimental |
---|
Physico-Chemical Properties - Experimental | Property | Value | Reference |
---|
Physical state | Not Available | |
---|
Physical Description | Not Available | |
---|
Mass Composition | C 49.27%; H 6.89%; S 43.84% | DFC |
---|
Melting Point | Not Available | |
---|
Boiling Point | Not Available | |
---|
Experimental Water Solubility | Not Available | |
---|
Experimental logP | Not Available | |
---|
Experimental pKa | Not Available | |
---|
Isoelectric point | Not Available | |
---|
Charge | Not Available | |
---|
Optical Rotation | Not Available | |
---|
Spectroscopic UV Data | Not Available | |
---|
Density | Not Available | |
---|
Refractive Index | Not Available | |
---|
|
---|
Spectra |
---|
Spectra | |
---|
EI-MS/GC-MS | Type | Description | Splash Key | View |
---|
Predicted GC-MS | (E,E)-Di-1-propenyl disulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0096-9100000000-905372c75690102c9c43 | Spectrum | Predicted GC-MS | (E,E)-Di-1-propenyl disulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | (E,E)-Di-1-propenyl disulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
|
---|
MS/MS | Type | Description | Splash Key | View |
---|
Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-4900000000-a1fce6d16a5e81f38c28 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-006y-9500000000-1baef69c84d56ea709ca | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-670d6646df1ef7c876b4 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0900000000-687723f2a91535e5b23e | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-9100000000-5dfb1ef65cf47c625f7e | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0uk9-9500000000-80222696ffde23cb02e5 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0hba-9600000000-513173821b6eddc10551 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-9000000000-66bc7479cabb07bb119e | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-044i-9000000000-b2d98d8ed4c56125d547 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0uk9-6900000000-b6a49641a11fb70d580d | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00dl-9100000000-7c0c628bdc405eaf1883 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-006x-9000000000-e5abed1c5e743f67671d | 2021-09-24 | View Spectrum |
|
---|
NMR | Not Available |
---|
External Links |
---|
ChemSpider ID | Not Available |
---|
ChEMBL ID | Not Available |
---|
KEGG Compound ID | Not Available |
---|
Pubchem Compound ID | Not Available |
---|
Pubchem Substance ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Phenol-Explorer ID | Not Available |
---|
DrugBank ID | Not Available |
---|
HMDB ID | Not Available |
---|
CRC / DFC (Dictionary of Food Compounds) ID | NQV50-I:NQV51-J |
---|
EAFUS ID | Not Available |
---|
Dr. Duke ID | Not Available |
---|
BIGG ID | Not Available |
---|
KNApSAcK ID | Not Available |
---|
HET ID | Not Available |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
Flavornet ID | Not Available |
---|
GoodScent ID | Not Available |
---|
SuperScent ID | Not Available |
---|
Wikipedia ID | Not Available |
---|
Phenol-Explorer Metabolite ID | Not Available |
---|
Duplicate IDS | Not Available |
---|
Old DFC IDS | Not Available |
---|
Associated Foods |
---|
Food | Content Range | Average | Reference |
---|
Food | | | Reference |
---|
|
Biological Effects and Interactions |
---|
Health Effects / Bioactivities | Not Available |
---|
Enzymes | Not Available |
---|
Pathways | Not Available |
---|
Metabolism | Not Available |
---|
Biosynthesis | Not Available |
---|
Organoleptic Properties |
---|
Flavours | Not Available |
---|
Files |
---|
MSDS | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
General Reference | Not Available |
---|
Content Reference | |
---|