Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2014-10-08 15:55:20 UTC |
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Update Date | 2022-03-07 03:17:47 UTC |
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HMDB ID | HMDB0061825 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 1-Phenylheptane |
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Description | 1-Phenylheptane belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. 1-Phenylheptane is possibly neutral. |
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Structure | InChI=1S/C13H20/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h6,8-9,11-12H,2-5,7,10H2,1H3 |
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Synonyms | Not Available |
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Chemical Formula | C13H20 |
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Average Molecular Weight | 176.2979 |
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Monoisotopic Molecular Weight | 176.15650064 |
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IUPAC Name | heptylbenzene |
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Traditional Name | 1-phenylheptane |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCC1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C13H20/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h6,8-9,11-12H,2-5,7,10H2,1H3 |
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InChI Key | LBNXAWYDQUGHGX-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Not Available |
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Direct Parent | Benzene and substituted derivatives |
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Alternative Parents | |
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Substituents | - Monocyclic benzene moiety
- Aromatic hydrocarbon
- Unsaturated hydrocarbon
- Hydrocarbon
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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 - 1-Phenylheptane GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9300000000-7a855ab58792e464837d | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Phenylheptane 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 - 1-Phenylheptane 10V, Positive-QTOF | splash10-004i-0900000000-b2039e97468de5d9a40d | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Phenylheptane 20V, Positive-QTOF | splash10-004l-9600000000-e79a8c0b6451cae4ff6b | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Phenylheptane 40V, Positive-QTOF | splash10-052f-9000000000-fa02bb707e3829e61dff | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Phenylheptane 10V, Negative-QTOF | splash10-004i-0900000000-d18354b4ab789bbc9d89 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Phenylheptane 20V, Negative-QTOF | splash10-004i-0900000000-3eeee3a761d708712ae4 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Phenylheptane 40V, Negative-QTOF | splash10-056u-6900000000-77ff5d8808f509c29f72 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Phenylheptane 10V, Positive-QTOF | splash10-002g-9300000000-2af07aacebe7c0fb7290 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Phenylheptane 20V, Positive-QTOF | splash10-0006-9000000000-bbaf54a3e9145458dfc4 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Phenylheptane 40V, Positive-QTOF | splash10-054o-9200000000-dfe9bdc9a68ab36d22ad | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Phenylheptane 10V, Negative-QTOF | splash10-004i-0900000000-ffd9ab13676ace253126 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Phenylheptane 20V, Negative-QTOF | splash10-004i-0900000000-ffd9ab13676ace253126 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Phenylheptane 40V, Negative-QTOF | splash10-002f-9100000000-e39f7a7da6804775e02e | 2021-09-23 | 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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Saliva | Detected but not Quantified | Not Quantified | Adult (>18 years old) | 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 | Not Available |
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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 | 14115 |
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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 | - Baggi G, Catelani D, Galli E, Treccani V: The microbial degradation of phenylalkanes. 2-Phenylbutane, 3-phenylpentane, 3-phenyldodecane and 4-phenylheptane. Biochem J. 1972 Mar;126(5):1091-7. [PubMed:5073722 ]
- Heald SC, Jenkins RO: Expression and substrate specificity of the toluene dioxygenase of Pseudomonas putida NCIMB 11767. Appl Microbiol Biotechnol. 1996 Mar;45(1-2):56-62. [PubMed:8920179 ]
- Varvel SA, Cravatt BF, Engram AE, Lichtman AH: Fatty acid amide hydrolase (-/-) mice exhibit an increased sensitivity to the disruptive effects of anandamide or oleamide in a working memory water maze task. J Pharmacol Exp Ther. 2006 Apr;317(1):251-7. Epub 2005 Dec 13. [PubMed:16352706 ]
- Schlosburg JE, Boger DL, Cravatt BF, Lichtman AH: Endocannabinoid modulation of scratching response in an acute allergenic model: a new prospective neural therapeutic target for pruritus. J Pharmacol Exp Ther. 2009 Apr;329(1):314-23. doi: 10.1124/jpet.108.150136. Epub 2009 Jan 23. [PubMed:19168707 ]
- Kinsey SG, Long JZ, O'Neal ST, Abdullah RA, Poklis JL, Boger DL, Cravatt BF, Lichtman AH: Blockade of endocannabinoid-degrading enzymes attenuates neuropathic pain. J Pharmacol Exp Ther. 2009 Sep;330(3):902-10. doi: 10.1124/jpet.109.155465. Epub 2009 Jun 5. [PubMed:19502530 ]
- Caprioli A, Coccurello R, Rapino C, Di Serio S, Di Tommaso M, Vertechy M, Vacca V, Battista N, Pavone F, Maccarrone M, Borsini F: The novel reversible fatty acid amide hydrolase inhibitor ST4070 increases endocannabinoid brain levels and counteracts neuropathic pain in different animal models. J Pharmacol Exp Ther. 2012 Jul;342(1):188-95. doi: 10.1124/jpet.111.191403. Epub 2012 Apr 18. [PubMed:22514334 ]
- Irving J. Higgins, 'Biotransformations using methane-utilizing bacteria.' U.S. Patent US4323649, issued April 06, 1982. [Link]
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