Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 08:39:41 UTC |
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Update Date | 2021-09-26 23:03:17 UTC |
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HMDB ID | HMDB0251324 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Dihydroperillic acid |
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Description | Dihydroperillic acid, also known as dihydroperillate, belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. Based on a literature review very few articles have been published on Dihydroperillic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dihydroperillic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dihydroperillic acid 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/C10H16O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h8-9H,1,3-6H2,2H3,(H,11,12) |
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Synonyms | Value | Source |
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Dihydroperillate | Generator | 4-(1-Methylethenyl)cyclohexane-1-carboxylic acid | MeSH | 4-Isopropenylcyclohexane carboxylic acid | MeSH |
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Chemical Formula | C10H16O2 |
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Average Molecular Weight | 168.236 |
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Monoisotopic Molecular Weight | 168.115029755 |
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IUPAC Name | 4-(prop-1-en-2-yl)cyclohexane-1-carboxylic acid |
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Traditional Name | 4-(prop-1-en-2-yl)cyclohexane-1-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(=C)C1CCC(CC1)C(O)=O |
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InChI Identifier | InChI=1S/C10H16O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h8-9H,1,3-6H2,2H3,(H,11,12) |
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InChI Key | XZOBEDLKVOHSSH-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. |
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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 | Monoterpenoids |
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Direct Parent | Menthane monoterpenoids |
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Alternative Parents | |
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Substituents | - P-menthane monoterpenoid
- Monocyclic monoterpenoid
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic 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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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Dihydroperillic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0089-9300000000-85efb85fb2c362a935b9 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dihydroperillic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dihydroperillic acid GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dihydroperillic acid GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | 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 - Dihydroperillic acid 10V, Positive-QTOF | splash10-0089-9700000000-6875bd2f1cc454ab4dd4 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydroperillic acid 20V, Positive-QTOF | splash10-001l-9400000000-eff187b19978fc071596 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydroperillic acid 40V, Positive-QTOF | splash10-0036-9000000000-6011742e1eb1f10fb070 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydroperillic acid 10V, Negative-QTOF | splash10-014i-0900000000-cb7592114e600c180aec | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydroperillic acid 20V, Negative-QTOF | splash10-00xr-0900000000-9e06295bafcba36cad29 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydroperillic acid 40V, Negative-QTOF | splash10-0603-8900000000-37573528a6e4568dd910 | 2021-10-12 | Wishart Lab | View Spectrum |
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