Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 21:14:54 UTC |
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Update Date | 2021-09-26 22:51:31 UTC |
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HMDB ID | HMDB0244052 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 1,10-Bis(carboxymethylthio)decane |
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Description | 1,10-Bis(carboxymethylthio)decane, also known as 3-thiadicarboxylic acid or BCMTD, belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Based on a literature review a significant number of articles have been published on 1,10-Bis(carboxymethylthio)decane. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,10-bis(carboxymethylthio)decane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,10-Bis(carboxymethylthio)decane is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | OC(=O)CSCCCCCCCCCCSCC(O)=O InChI=1S/C14H26O4S2/c15-13(16)11-19-9-7-5-3-1-2-4-6-8-10-20-12-14(17)18/h1-12H2,(H,15,16)(H,17,18) |
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Synonyms | Value | Source |
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1,10-Bis(carboxymethylthiodecane) | HMDB | 3-Thiadicarboxylic acid | HMDB | BCMTD | HMDB |
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Chemical Formula | C14H26O4S2 |
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Average Molecular Weight | 322.48 |
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Monoisotopic Molecular Weight | 322.127251665 |
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IUPAC Name | 2-({10-[(carboxymethyl)sulfanyl]decyl}sulfanyl)acetic acid |
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Traditional Name | ({10-[(carboxymethyl)sulfanyl]decyl}sulfanyl)acetic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)CSCCCCCCCCCCSCC(O)=O |
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InChI Identifier | InChI=1S/C14H26O4S2/c15-13(16)11-19-9-7-5-3-1-2-4-6-8-10-20-12-14(17)18/h1-12H2,(H,15,16)(H,17,18) |
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InChI Key | YGPHOWJPGUHNSY-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Dicarboxylic acids and derivatives |
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Direct Parent | Dicarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Fatty acid
- Dicarboxylic acid or derivatives
- Dialkylthioether
- Sulfenyl compound
- Thioether
- Carboxylic acid
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organosulfur compound
- Organooxygen compound
- Carbonyl group
- 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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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized | Show more...
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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 - 1,10-Bis(carboxymethylthio)decane GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9350000000-097c51d3913064c63246 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,10-Bis(carboxymethylthio)decane GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,10-Bis(carboxymethylthio)decane GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,10-Bis(carboxymethylthio)decane GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,10-Bis(carboxymethylthio)decane GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,10-Bis(carboxymethylthio)decane GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | 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 - 1,10-Bis(carboxymethylthio)decane 10V, Positive-QTOF | splash10-0ab9-1289000000-83cbfc75afabad1a41a4 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,10-Bis(carboxymethylthio)decane 20V, Positive-QTOF | splash10-0a4l-1794000000-7c43e9e0c8dee5e8e13c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,10-Bis(carboxymethylthio)decane 40V, Positive-QTOF | splash10-000e-9200000000-75036372851213f64e04 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,10-Bis(carboxymethylthio)decane 10V, Negative-QTOF | splash10-00fr-2089000000-7535a27beb8d705843fd | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,10-Bis(carboxymethylthio)decane 20V, Negative-QTOF | splash10-0007-9000000000-7a0ac1bfe4ec3d132eb8 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,10-Bis(carboxymethylthio)decane 40V, Negative-QTOF | splash10-0006-9000000000-9c907bea813e65657473 | 2021-10-12 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
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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 | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | 142071 |
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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 | 161757 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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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 | Not Available |
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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 | - Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]
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