Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-08-31 16:11:33 UTC |
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Update Date | 2021-09-26 22:48:58 UTC |
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HMDB ID | HMDB0242485 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | (2,3-Dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol |
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Description | (2,3-dimethoxyphenyl)({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl})methanol belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. Based on a literature review very few articles have been published on (2,3-dimethoxyphenyl)({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl})methanol. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2,3-Dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]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 | COC1=CC=CC(C(O)C2CCN(CCC3=CC=C(F)C=C3)CC2)=C1OC InChI=1S/C22H28FNO3/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16/h3-9,17,21,25H,10-15H2,1-2H3 |
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Synonyms | Value | Source |
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(R)-(2,3-Dimethoxyphenyl)(1-(2-(4-fluorophenyl)ethyl)piperidin-4-yl)methanol | MeSH, HMDB | alpha-(2,3-Dimethoxyphenyl)-1-(2-(4-fluorophenylethyl))-4-piperidine methanol | MeSH, HMDB | Volinanserin | MeSH, HMDB |
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Chemical Formula | C22H28FNO3 |
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Average Molecular Weight | 373.468 |
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Monoisotopic Molecular Weight | 373.205321929 |
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IUPAC Name | (2,3-dimethoxyphenyl)({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl})methanol |
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Traditional Name | volinanserin |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=CC(C(O)C2CCN(CCC3=CC=C(F)C=C3)CC2)=C1OC |
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InChI Identifier | InChI=1S/C22H28FNO3/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16/h3-9,17,21,25H,10-15H2,1-2H3 |
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InChI Key | HXTGXYRHXAGCFP-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Methoxybenzenes |
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Direct Parent | Dimethoxybenzenes |
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Alternative Parents | |
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Substituents | - Dimethoxybenzene
- O-dimethoxybenzene
- Phenethylamine
- Anisole
- Phenoxy compound
- Phenol ether
- Alkyl aryl ether
- Fluorobenzene
- Halobenzene
- Aralkylamine
- Piperidine
- Aryl fluoride
- Aryl halide
- Tertiary aliphatic amine
- Tertiary amine
- Secondary alcohol
- Azacycle
- Organoheterocyclic compound
- Ether
- Aromatic alcohol
- Organofluoride
- Organohalogen compound
- Amine
- Alcohol
- Organonitrogen compound
- Organooxygen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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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(2,3-Dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol,1TMS,isomer #1 | COC1=CC=CC(C(O[Si](C)(C)C)C2CCN(CCC3=CC=C(F)C=C3)CC2)=C1OC | 2732.9 | Semi standard non polar | 33892256 | (2,3-Dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol,1TMS,isomer #1 | COC1=CC=CC(C(O[Si](C)(C)C)C2CCN(CCC3=CC=C(F)C=C3)CC2)=C1OC | 2656.1 | Standard non polar | 33892256 | (2,3-Dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol,1TMS,isomer #1 | COC1=CC=CC(C(O[Si](C)(C)C)C2CCN(CCC3=CC=C(F)C=C3)CC2)=C1OC | 3566.4 | Standard polar | 33892256 | (2,3-Dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol,1TBDMS,isomer #1 | COC1=CC=CC(C(O[Si](C)(C)C(C)(C)C)C2CCN(CCC3=CC=C(F)C=C3)CC2)=C1OC | 2947.1 | Semi standard non polar | 33892256 | (2,3-Dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol,1TBDMS,isomer #1 | COC1=CC=CC(C(O[Si](C)(C)C(C)(C)C)C2CCN(CCC3=CC=C(F)C=C3)CC2)=C1OC | 2853.9 | Standard non polar | 33892256 | (2,3-Dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol,1TBDMS,isomer #1 | COC1=CC=CC(C(O[Si](C)(C)C(C)(C)C)C2CCN(CCC3=CC=C(F)C=C3)CC2)=C1OC | 3645.1 | 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 - (2,3-Dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-7893000000-70a9285efa203c26d72f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2,3-Dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2,3-Dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2,3-Dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]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 - (2,3-Dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol 10V, Negative-QTOF | splash10-00di-0049000000-1603cb746d3d680ef013 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2,3-Dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol 20V, Negative-QTOF | splash10-00xr-0129000000-2fed350fd4c39a1f0946 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2,3-Dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol 40V, Negative-QTOF | splash10-0159-0696000000-c39365fb1229829a61d7 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2,3-Dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol 10V, Positive-QTOF | splash10-00di-0009000000-35535a1fb014d7a91ed5 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2,3-Dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol 20V, Positive-QTOF | splash10-00di-0956000000-2667b4790f474b0d2141 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2,3-Dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol 40V, Positive-QTOF | splash10-00di-0910000000-fafd169427cc87b74363 | 2021-10-12 | Wishart Lab | View Spectrum |
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