Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-08-28 18:23:16 UTC |
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Update Date | 2021-09-26 22:47:35 UTC |
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HMDB ID | HMDB0242225 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | ((1R,2R,5R)-2-(2,6-Dimethoxy-4-(2-methyloctan-2-yl)phenyl)-7,7-dimethyl-4-bicyclo(3.1.1)hept-3-enyl) methanol |
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Description | {4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methanol belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Based on a literature review very few articles have been published on {4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methanol. This compound has been identified in human blood as reported by (PMID: 31557052 ). ((1r,2r,5r)-2-(2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl)-7,7-dimethyl-4-bicyclo(3.1.1)hept-3-enyl) methanol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically ((1R,2R,5R)-2-(2,6-Dimethoxy-4-(2-methyloctan-2-yl)phenyl)-7,7-dimethyl-4-bicyclo(3.1.1)hept-3-enyl) methanol 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 | CCCCCCC(C)(C)C1=CC(OC)=C(C2C=C(CO)C3CC2C3(C)C)C(OC)=C1 InChI=1S/C27H42O3/c1-8-9-10-11-12-26(2,3)19-14-23(29-6)25(24(15-19)30-7)20-13-18(17-28)21-16-22(20)27(21,4)5/h13-15,20-22,28H,8-12,16-17H2,1-7H3 |
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Synonyms | Not Available |
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Chemical Formula | C27H42O3 |
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Average Molecular Weight | 414.63 |
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Monoisotopic Molecular Weight | 414.313395212 |
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IUPAC Name | {4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methanol |
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Traditional Name | {4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methanol |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCC(C)(C)C1=CC(OC)=C(C2C=C(CO)C3CC2C3(C)C)C(OC)=C1 |
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InChI Identifier | InChI=1S/C27H42O3/c1-8-9-10-11-12-26(2,3)19-14-23(29-6)25(24(15-19)30-7)20-13-18(17-28)21-16-22(20)27(21,4)5/h13-15,20-22,28H,8-12,16-17H2,1-7H3 |
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InChI Key | CFMRIVODIXTERW-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. |
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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 | Bicyclic monoterpenoids |
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Alternative Parents | |
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Substituents | - Aromatic monoterpenoid
- Bicyclic monoterpenoid
- Pinane monoterpenoid
- M-dimethoxybenzene
- Dimethoxybenzene
- Phenylpropane
- Anisole
- Phenoxy compound
- Phenol ether
- Methoxybenzene
- Alkyl aryl ether
- Monocyclic benzene moiety
- Benzenoid
- Ether
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Alcohol
- Primary alcohol
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic 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 | 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 IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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((1R,2R,5R)-2-(2,6-Dimethoxy-4-(2-methyloctan-2-yl)phenyl)-7,7-dimethyl-4-bicyclo(3.1.1)hept-3-enyl) methanol,1TMS,isomer #1 | CCCCCCC(C)(C)C1=CC(OC)=C(C2C=C(CO[Si](C)(C)C)C3CC2C3(C)C)C(OC)=C1 | 2830.1 | Semi standard non polar | 33892256 | ((1R,2R,5R)-2-(2,6-Dimethoxy-4-(2-methyloctan-2-yl)phenyl)-7,7-dimethyl-4-bicyclo(3.1.1)hept-3-enyl) methanol,1TMS,isomer #1 | CCCCCCC(C)(C)C1=CC(OC)=C(C2C=C(CO[Si](C)(C)C)C3CC2C3(C)C)C(OC)=C1 | 2848.3 | Standard non polar | 33892256 | ((1R,2R,5R)-2-(2,6-Dimethoxy-4-(2-methyloctan-2-yl)phenyl)-7,7-dimethyl-4-bicyclo(3.1.1)hept-3-enyl) methanol,1TMS,isomer #1 | CCCCCCC(C)(C)C1=CC(OC)=C(C2C=C(CO[Si](C)(C)C)C3CC2C3(C)C)C(OC)=C1 | 3217.8 | Standard polar | 33892256 | ((1R,2R,5R)-2-(2,6-Dimethoxy-4-(2-methyloctan-2-yl)phenyl)-7,7-dimethyl-4-bicyclo(3.1.1)hept-3-enyl) methanol,1TBDMS,isomer #1 | CCCCCCC(C)(C)C1=CC(OC)=C(C2C=C(CO[Si](C)(C)C(C)(C)C)C3CC2C3(C)C)C(OC)=C1 | 3064.0 | Semi standard non polar | 33892256 | ((1R,2R,5R)-2-(2,6-Dimethoxy-4-(2-methyloctan-2-yl)phenyl)-7,7-dimethyl-4-bicyclo(3.1.1)hept-3-enyl) methanol,1TBDMS,isomer #1 | CCCCCCC(C)(C)C1=CC(OC)=C(C2C=C(CO[Si](C)(C)C(C)(C)C)C3CC2C3(C)C)C(OC)=C1 | 3061.2 | Standard non polar | 33892256 | ((1R,2R,5R)-2-(2,6-Dimethoxy-4-(2-methyloctan-2-yl)phenyl)-7,7-dimethyl-4-bicyclo(3.1.1)hept-3-enyl) methanol,1TBDMS,isomer #1 | CCCCCCC(C)(C)C1=CC(OC)=C(C2C=C(CO[Si](C)(C)C(C)(C)C)C3CC2C3(C)C)C(OC)=C1 | 3326.2 | Standard polar | 33892256 |
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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 - ((1R,2R,5R)-2-(2,6-Dimethoxy-4-(2-methyloctan-2-yl)phenyl)-7,7-dimethyl-4-bicyclo(3.1.1)hept-3-enyl) methanol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0002-6229000000-481e8543433f64114d02 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - ((1R,2R,5R)-2-(2,6-Dimethoxy-4-(2-methyloctan-2-yl)phenyl)-7,7-dimethyl-4-bicyclo(3.1.1)hept-3-enyl) methanol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - ((1R,2R,5R)-2-(2,6-Dimethoxy-4-(2-methyloctan-2-yl)phenyl)-7,7-dimethyl-4-bicyclo(3.1.1)hept-3-enyl) methanol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - ((1R,2R,5R)-2-(2,6-Dimethoxy-4-(2-methyloctan-2-yl)phenyl)-7,7-dimethyl-4-bicyclo(3.1.1)hept-3-enyl) methanol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - ((1R,2R,5R)-2-(2,6-Dimethoxy-4-(2-methyloctan-2-yl)phenyl)-7,7-dimethyl-4-bicyclo(3.1.1)hept-3-enyl) methanol 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 - ((1R,2R,5R)-2-(2,6-Dimethoxy-4-(2-methyloctan-2-yl)phenyl)-7,7-dimethyl-4-bicyclo(3.1.1)hept-3-enyl) methanol 10V, Positive-QTOF | splash10-014i-0044900000-e8da559eb43d891f7473 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - ((1R,2R,5R)-2-(2,6-Dimethoxy-4-(2-methyloctan-2-yl)phenyl)-7,7-dimethyl-4-bicyclo(3.1.1)hept-3-enyl) methanol 20V, Positive-QTOF | splash10-00xs-9265300000-7b298cdfcf60ea37070d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - ((1R,2R,5R)-2-(2,6-Dimethoxy-4-(2-methyloctan-2-yl)phenyl)-7,7-dimethyl-4-bicyclo(3.1.1)hept-3-enyl) methanol 40V, Positive-QTOF | splash10-00sr-8910000000-c02ae3085bd4b2e0b4f5 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - ((1R,2R,5R)-2-(2,6-Dimethoxy-4-(2-methyloctan-2-yl)phenyl)-7,7-dimethyl-4-bicyclo(3.1.1)hept-3-enyl) methanol 10V, Negative-QTOF | splash10-03di-0000900000-382bbcadd43c6789b832 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - ((1R,2R,5R)-2-(2,6-Dimethoxy-4-(2-methyloctan-2-yl)phenyl)-7,7-dimethyl-4-bicyclo(3.1.1)hept-3-enyl) methanol 20V, Negative-QTOF | splash10-03di-0100900000-82bb3e7f814fdcddd7e3 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - ((1R,2R,5R)-2-(2,6-Dimethoxy-4-(2-methyloctan-2-yl)phenyl)-7,7-dimethyl-4-bicyclo(3.1.1)hept-3-enyl) methanol 40V, Negative-QTOF | splash10-02ta-0449000000-6962ddd8d44c5283aa32 | 2021-10-12 | Wishart Lab | View Spectrum |
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