Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-01-09 12:11:22 UTC |
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Update Date | 2023-02-21 17:29:15 UTC |
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HMDB ID | HMDB0059719 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Heptylmalonic acid |
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Description | Heptylmalonic acid, also known as 2-heptylmalonate or 2-heptylpropanedioate, belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Heptylmalonic acid is a moderately acidic compound (based on its pKa). |
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Structure | InChI=1S/C10H18O4/c1-2-3-4-5-6-7-8(9(11)12)10(13)14/h8H,2-7H2,1H3,(H,11,12)(H,13,14) |
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Synonyms | Value | Source |
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2-Heptylmalonic acid | ChEBI | 2-Heptylpropanedioic acid | ChEBI | N-Heptylmalonic acid | ChEBI | 2-Heptylmalonate | Generator | 2-Heptylpropanedioate | Generator | N-Heptylmalonate | Generator | Heptylmalonate | Generator |
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Chemical Formula | C10H18O4 |
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Average Molecular Weight | 202.2475 |
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Monoisotopic Molecular Weight | 202.120509064 |
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IUPAC Name | 2-heptylpropanedioic acid |
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Traditional Name | propanedioic acid, heptyl- |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCC(C(O)=O)C(O)=O |
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InChI Identifier | InChI=1S/C10H18O4/c1-2-3-4-5-6-7-8(9(11)12)10(13)14/h8H,2-7H2,1H3,(H,11,12)(H,13,14) |
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InChI Key | YSFZWUJOBANROZ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. |
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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 acids and conjugates |
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Direct Parent | Medium-chain fatty acids |
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Alternative Parents | |
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Substituents | - Medium-chain fatty acid
- Methyl-branched fatty acid
- Branched fatty acid
- 1,3-dicarbonyl compound
- Dicarboxylic acid or derivatives
- Carboxylic acid
- 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 | |
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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 | Solid |
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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 IndicesUnderivatizedDerivatized |
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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 - Heptylmalonic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9300000000-0c1cfc950435e2b23566 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Heptylmalonic acid GC-MS (2 TMS) - 70eV, Positive | splash10-00g0-9021000000-7a08d85024369953e415 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Heptylmalonic acid 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 - Heptylmalonic acid 10V, Positive-QTOF | splash10-0udr-0960000000-cfdf56e68b0f19685edf | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Heptylmalonic acid 20V, Positive-QTOF | splash10-000i-7910000000-bf81d968c7c7ec4a3ef9 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Heptylmalonic acid 40V, Positive-QTOF | splash10-000f-9200000000-1143765a5c0edc7ec86f | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Heptylmalonic acid 10V, Negative-QTOF | splash10-0pb9-0930000000-638b00f78f4115e94e53 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Heptylmalonic acid 20V, Negative-QTOF | splash10-0bt9-0900000000-75228d56f49b9928695d | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Heptylmalonic acid 40V, Negative-QTOF | splash10-08g0-2900000000-3b9485600a86bdb87ea2 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Heptylmalonic acid 10V, Positive-QTOF | splash10-0zfs-9350000000-770f68b3949661c295c2 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Heptylmalonic acid 20V, Positive-QTOF | splash10-0a4l-9200000000-65bc39069fa35a343fd3 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Heptylmalonic acid 40V, Positive-QTOF | splash10-052f-9000000000-176d0455e2794c5cd41d | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Heptylmalonic acid 10V, Negative-QTOF | splash10-0ue9-0790000000-140b5bc158712dbb22b6 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Heptylmalonic acid 20V, Negative-QTOF | splash10-0zfr-0950000000-56c3b1ed17452eda3062 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Heptylmalonic acid 40V, Negative-QTOF | splash10-00ko-9300000000-aba10693b9e01072b712 | 2021-09-24 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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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 ]
- Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
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