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 22:19:17 UTC |
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Update Date | 2021-09-26 22:53:34 UTC |
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HMDB ID | HMDB0245230 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2-Methylhexane |
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Description | 2-Methylhexane, also known as heptanes, belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. Based on a literature review a significant number of articles have been published on 2-Methylhexane. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-methylhexane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Methylhexane 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 | InChI=1S/C7H16/c1-4-5-6-7(2)3/h7H,4-6H2,1-3H3 |
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Synonyms | Value | Source |
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Heptanes | HMDB | Isoheptanes | HMDB | Heptane | MeSH | Isoheptane | MeSH |
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Chemical Formula | C7H16 |
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Average Molecular Weight | 100.2019 |
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Monoisotopic Molecular Weight | 100.125200512 |
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IUPAC Name | 2-methylhexane |
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Traditional Name | 2-methylhexane |
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CAS Registry Number | Not Available |
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SMILES | CCCCC(C)C |
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InChI Identifier | InChI=1S/C7H16/c1-4-5-6-7(2)3/h7H,4-6H2,1-3H3 |
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InChI Key | GXDHCNNESPLIKD-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. |
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Kingdom | Organic compounds |
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Super Class | Hydrocarbons |
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Class | Saturated hydrocarbons |
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Sub Class | Alkanes |
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Direct Parent | Branched alkanes |
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Alternative Parents | Not Available |
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Substituents | - Branched alkane
- 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 | |
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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 - 2-Methylhexane GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a6r-9000000000-c2776e06fe78ec105cb9 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Methylhexane GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | MS | Mass Spectrum (Electron Ionization) | splash10-0006-9000000000-70033d53e59e2da1f677 | 2014-09-20 | Not Available | 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 - 2-Methylhexane 10V, Positive-QTOF | splash10-0udi-1900000000-306217eb9823ef2dffe1 | 2016-06-20 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methylhexane 20V, Positive-QTOF | splash10-0udi-7900000000-e0384c5b680a90b4c574 | 2016-06-20 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methylhexane 40V, Positive-QTOF | splash10-052f-9000000000-bb036c03a9ddd4d5658c | 2016-06-20 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methylhexane 10V, Negative-QTOF | splash10-0002-9000000000-26a47f728c33c4333d1a | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methylhexane 20V, Negative-QTOF | splash10-0002-9000000000-ad37d8b21a789c37c50d | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methylhexane 40V, Negative-QTOF | splash10-053v-9000000000-adc1c06d7fefd23f3642 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methylhexane 10V, Positive-QTOF | splash10-0zfu-9400000000-0a1eee20a6ce3becc71e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methylhexane 20V, Positive-QTOF | splash10-0a4i-9000000000-624103c85715432d1c78 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methylhexane 40V, Positive-QTOF | splash10-052f-9000000000-f63e7e0159a609a3b6f8 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methylhexane 10V, Negative-QTOF | splash10-0002-9000000000-80e849e93a9e1a130719 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methylhexane 20V, Negative-QTOF | splash10-0002-9000000000-f7a9bc95109eb334f19e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methylhexane 40V, Negative-QTOF | splash10-0002-9000000000-7a2b6306bb55f2f38850 | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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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 | C00035484 |
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Chemspider ID | 11094 |
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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 | 2-Methylhexane |
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METLIN ID | Not Available |
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PubChem Compound | 11582 |
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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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