Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2012-09-11 17:34:11 UTC |
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Update Date | 2022-09-22 18:34:24 UTC |
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HMDB ID | HMDB0030016 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Valerenic acid |
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Description | Valerenic acid, also known as valerenate, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a significant number of articles have been published on Valerenic acid. |
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Structure | CC1CCC(\C=C(/C)C(O)=O)C2=C(C)CCC12 InChI=1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17)/b11-8+ |
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Synonyms | Value | Source |
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Valerenate | Generator | IMU | HMDB | (2E)-3-(3,7-Dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoate | Generator |
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Chemical Formula | C15H22O2 |
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Average Molecular Weight | 234.334 |
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Monoisotopic Molecular Weight | 234.161979948 |
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IUPAC Name | (2E)-3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoic acid |
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Traditional Name | valerenic acid |
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CAS Registry Number | 3569-10-6 |
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SMILES | CC1CCC(\C=C(/C)C(O)=O)C2=C(C)CCC12 |
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InChI Identifier | InChI=1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17)/b11-8+ |
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InChI Key | FEBNTWHYQKGEIQ-DHZHZOJOSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Sesquiterpenoids |
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Direct Parent | Sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Sesquiterpenoid
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic 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 | |
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Role | |
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Physical Properties |
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State | Solid |
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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 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 - Valerenic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a6r-2970000000-faf955331d2d52d6f5bf | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Valerenic acid GC-MS (1 TMS) - 70eV, Positive | splash10-004l-2390000000-eabd784d84c1e1c900e9 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Valerenic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Valerenic 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 - Valerenic acid 10V, Positive-QTOF | splash10-00kr-0590000000-a785f5975e2057349881 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Valerenic acid 20V, Positive-QTOF | splash10-029i-2920000000-9b5ea2b85cfca509eebd | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Valerenic acid 40V, Positive-QTOF | splash10-0kas-5900000000-04bd3a0d24cc33998f34 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Valerenic acid 10V, Negative-QTOF | splash10-001i-0190000000-9bd08037c9a732194f63 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Valerenic acid 20V, Negative-QTOF | splash10-03ei-1950000000-0938af4600cdeb8b45f9 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Valerenic acid 40V, Negative-QTOF | splash10-00di-5910000000-8a729ac3d0b2c80cc696 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Valerenic acid 10V, Positive-QTOF | splash10-029i-0960000000-5d5a27701726a3e27a37 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Valerenic acid 20V, Positive-QTOF | splash10-00kk-2920000000-b7acb01868f53a96c0fa | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Valerenic acid 40V, Positive-QTOF | splash10-0006-9300000000-a7d2c0158d2123f483ac | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Valerenic acid 10V, Negative-QTOF | splash10-001i-0490000000-643538f3213444302a70 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Valerenic acid 20V, Negative-QTOF | splash10-03e9-0950000000-fe98051c5cce95c9f525 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Valerenic acid 40V, Negative-QTOF | splash10-06si-0940000000-c2e4b48bbe96ee5e4d91 | 2021-09-24 | Wishart 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 ]
- (). 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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