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Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 00:55:31 UTC |
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Update Date | 2022-03-07 02:56:12 UTC |
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HMDB ID | HMDB0039458 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Di-2-propenyl heptasulfide |
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Description | Di-2-propenyl heptasulfide belongs to the class of organic compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS. Di-2-propenyl heptasulfide has been detected, but not quantified in, several different foods, such as welsh onions (Allium fistulosum), soft-necked garlics (Allium sativum L. var. sativum), garden onion (var.), onion-family vegetables, and garden onions (Allium cepa). This could make di-2-propenyl heptasulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Di-2-propenyl heptasulfide. |
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Structure | InChI=1S/C6H10S7/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-4H,1-2,5-6H2 |
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Synonyms | Value | Source |
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Di-2-propenyl heptasulphide | Generator | 4,5,6,7,8,9,10-Heptathia-1,12-tridecadiene | HMDB | Allyl heptasulfide | HMDB | Diallyl heptasulfide | HMDB | Bis(prop-2-en-1-yl)heptasulphane | Generator |
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Chemical Formula | C6H10S7 |
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Average Molecular Weight | 306.599 |
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Monoisotopic Molecular Weight | 305.88274515 |
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IUPAC Name | bis(prop-2-en-1-yl)heptasulfane |
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Traditional Name | bis(prop-2-en-1-yl)heptasulfane |
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CAS Registry Number | 139693-24-6 |
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SMILES | C=CCSSSSSSSCC=C |
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InChI Identifier | InChI=1S/C6H10S7/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-4H,1-2,5-6H2 |
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InChI Key | GSEBMLLGHBSQFW-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS. |
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Kingdom | Organic compounds |
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Super Class | Organosulfur compounds |
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Class | Allyl sulfur compounds |
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Sub Class | Not Available |
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Direct Parent | Allyl sulfur compounds |
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Alternative Parents | |
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Substituents | - Allyl sulfur compound
- Sulfenyl compound
- Hydrocarbon derivative
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Not Available | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Di-2-propenyl heptasulfide GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9000000000-94216616bee6b5661805 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Di-2-propenyl heptasulfide GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Di-2-propenyl heptasulfide 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 |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Di-2-propenyl heptasulfide 10V, Positive-QTOF | splash10-0a4i-6349000000-136c3cc5ee33420c5697 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Di-2-propenyl heptasulfide 20V, Positive-QTOF | splash10-0fkc-9461000000-9c11b3de5a00177a061e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Di-2-propenyl heptasulfide 40V, Positive-QTOF | splash10-006x-9110000000-d03cf98ab726705ff785 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Di-2-propenyl heptasulfide 10V, Negative-QTOF | splash10-0udi-4935000000-5037b24eef680b30637e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Di-2-propenyl heptasulfide 20V, Negative-QTOF | splash10-0fk9-9542000000-bcf20534fc06aa01f9a0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Di-2-propenyl heptasulfide 40V, Negative-QTOF | splash10-02a6-9860000000-e063e62a0e9ad066c8ff | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Di-2-propenyl heptasulfide 10V, Negative-QTOF | splash10-03di-2910000000-58f8284704ef32dc4618 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Di-2-propenyl heptasulfide 20V, Negative-QTOF | splash10-01r2-5900000000-fddd2f9767f338672d3b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Di-2-propenyl heptasulfide 40V, Negative-QTOF | splash10-0002-9600000000-1e8276992c82af91d6b3 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Di-2-propenyl heptasulfide 10V, Positive-QTOF | splash10-0udi-2941000000-da729aa82763ef9f41f1 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Di-2-propenyl heptasulfide 20V, Positive-QTOF | splash10-0fk9-9400000000-04460e6f6090416a40d2 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Di-2-propenyl heptasulfide 40V, Positive-QTOF | splash10-0h93-9100000000-ce331f00c1a24e2ed55f | 2021-09-23 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB019059 |
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KNApSAcK ID | C00054604 |
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Chemspider ID | 30777346 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 53854515 |
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PDB ID | Not Available |
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ChEBI ID | 169612 |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | rw1595271 |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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