Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 19:18:14 UTC |
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Update Date | 2022-03-07 02:54:06 UTC |
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HMDB ID | HMDB0034461 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Heptyl heptanoate |
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Description | Heptyl heptanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on Heptyl heptanoate. |
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Structure | InChI=1S/C14H28O2/c1-3-5-7-9-11-13-16-14(15)12-10-8-6-4-2/h3-13H2,1-2H3 |
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Synonyms | Value | Source |
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Heptyl heptanoic acid | Generator | Heptanoic acid, heptyl ester | HMDB | Heptyl heptoate | HMDB |
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Chemical Formula | C14H28O2 |
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Average Molecular Weight | 228.3709 |
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Monoisotopic Molecular Weight | 228.20893014 |
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IUPAC Name | heptyl heptanoate |
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Traditional Name | heptanoic acid, heptyl ester |
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CAS Registry Number | 624-09-9 |
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SMILES | CCCCCCCOC(=O)CCCCCC |
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InChI Identifier | InChI=1S/C14H28O2/c1-3-5-7-9-11-13-16-14(15)12-10-8-6-4-2/h3-13H2,1-2H3 |
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InChI Key | QOIIBPAJVWFEPE-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty acid esters |
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Direct Parent | Fatty acid esters |
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Alternative Parents | |
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Substituents | - Fatty acid ester
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- 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 | |
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Disposition | |
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Process | |
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Role | |
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Physical Properties |
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State | Liquid |
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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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Experimental GC-MS | GC-MS Spectrum - Heptyl heptanoate EI-B (Non-derivatized) | splash10-0a4l-9100000000-a7738627837f6b952746 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Heptyl heptanoate EI-B (Non-derivatized) | splash10-0a4l-9100000000-a7738627837f6b952746 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Heptyl heptanoate GC-MS (Non-derivatized) - 70eV, Positive | splash10-03ds-9700000000-8db7571abe101e109c36 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Heptyl heptanoate 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 - Heptyl heptanoate 10V, Positive-QTOF | splash10-004i-4490000000-af475c3e5c7d458718e7 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Heptyl heptanoate 20V, Positive-QTOF | splash10-0002-9310000000-f0eb6a14a8c25ed93623 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Heptyl heptanoate 40V, Positive-QTOF | splash10-052g-9100000000-7d41478aae07e93c0276 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Heptyl heptanoate 10V, Negative-QTOF | splash10-01t9-1980000000-c4fa8ee5e84bca701d2e | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Heptyl heptanoate 20V, Negative-QTOF | splash10-01t9-2910000000-9edf733bd1cfb3545308 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Heptyl heptanoate 40V, Negative-QTOF | splash10-08fu-9500000000-3e52dc0d37270c647561 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Heptyl heptanoate 10V, Negative-QTOF | splash10-01t9-0970000000-5cf24146f5ae8f24560b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Heptyl heptanoate 20V, Negative-QTOF | splash10-01t9-0920000000-0eb01dc4221742134e79 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Heptyl heptanoate 40V, Negative-QTOF | splash10-03di-2900000000-f3cff285b89793b199ca | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Heptyl heptanoate 10V, Positive-QTOF | splash10-01si-9820000000-d13c61533316e9b4237a | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Heptyl heptanoate 20V, Positive-QTOF | splash10-08mr-9300000000-d38e1c055abe3b0c6d6b | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Heptyl heptanoate 40V, Positive-QTOF | splash10-052f-9000000000-87ccc38d35cf701e630c | 2021-09-24 | 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 | FDB012870 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 62559 |
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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 | 69350 |
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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 | rw1026041 |
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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 | - Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
- Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
- Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
- Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
- Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
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