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 16:16:21 UTC |
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Update Date | 2021-09-26 23:11:23 UTC |
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HMDB ID | HMDB0256019 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Oxypertine |
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Description | Oxypertine, also known as forit, belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group. Based on a literature review a small amount of articles have been published on Oxypertine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Oxypertine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Oxypertine 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=C(OC)C=C2C(NC(C)=C2CCN2CCN(CC2)C2=CC=CC=C2)=C1 InChI=1S/C23H29N3O2/c1-17-19(20-15-22(27-2)23(28-3)16-21(20)24-17)9-10-25-11-13-26(14-12-25)18-7-5-4-6-8-18/h4-8,15-16,24H,9-14H2,1-3H3 |
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Synonyms | Value | Source |
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Forit | Kegg | Equipertine | MeSH |
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Chemical Formula | C23H29N3O2 |
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Average Molecular Weight | 379.504 |
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Monoisotopic Molecular Weight | 379.225977186 |
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IUPAC Name | 5,6-dimethoxy-2-methyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-indole |
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Traditional Name | forit |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(OC)C=C2C(NC(C)=C2CCN2CCN(CC2)C2=CC=CC=C2)=C1 |
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InChI Identifier | InChI=1S/C23H29N3O2/c1-17-19(20-15-22(27-2)23(28-3)16-21(20)24-17)9-10-25-11-13-26(14-12-25)18-7-5-4-6-8-18/h4-8,15-16,24H,9-14H2,1-3H3 |
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InChI Key | XCWPUUGSGHNIDZ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Diazinanes |
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Sub Class | Piperazines |
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Direct Parent | Phenylpiperazines |
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Alternative Parents | |
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Substituents | - Phenylpiperazine
- Tryptamine
- N-arylpiperazine
- 3-alkylindole
- Indole
- Indole or derivatives
- Anisole
- Tertiary aliphatic/aromatic amine
- Dialkylarylamine
- Aniline or substituted anilines
- Alkyl aryl ether
- N-alkylpiperazine
- Aralkylamine
- Benzenoid
- Substituted pyrrole
- Monocyclic benzene moiety
- Heteroaromatic compound
- Pyrrole
- Tertiary aliphatic amine
- Tertiary amine
- Azacycle
- Ether
- Organic oxygen compound
- Organic nitrogen compound
- Organopnictogen compound
- Amine
- Hydrocarbon derivative
- Organonitrogen compound
- Organooxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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 | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Oxypertine,1TMS,isomer #1 | COC1=CC2=C(C=C1OC)N([Si](C)(C)C)C(C)=C2CCN1CCN(C2=CC=CC=C2)CC1 | 3306.6 | Semi standard non polar | 33892256 | Oxypertine,1TMS,isomer #1 | COC1=CC2=C(C=C1OC)N([Si](C)(C)C)C(C)=C2CCN1CCN(C2=CC=CC=C2)CC1 | 3257.3 | Standard non polar | 33892256 | Oxypertine,1TMS,isomer #1 | COC1=CC2=C(C=C1OC)N([Si](C)(C)C)C(C)=C2CCN1CCN(C2=CC=CC=C2)CC1 | 4177.1 | Standard polar | 33892256 | Oxypertine,1TBDMS,isomer #1 | COC1=CC2=C(C=C1OC)N([Si](C)(C)C(C)(C)C)C(C)=C2CCN1CCN(C2=CC=CC=C2)CC1 | 3491.5 | Semi standard non polar | 33892256 | Oxypertine,1TBDMS,isomer #1 | COC1=CC2=C(C=C1OC)N([Si](C)(C)C(C)(C)C)C(C)=C2CCN1CCN(C2=CC=CC=C2)CC1 | 3501.7 | Standard non polar | 33892256 | Oxypertine,1TBDMS,isomer #1 | COC1=CC2=C(C=C1OC)N([Si](C)(C)C(C)(C)C)C(C)=C2CCN1CCN(C2=CC=CC=C2)CC1 | 4221.8 | Standard polar | 33892256 |
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Spectra |
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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 - Oxypertine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0929-1965000000-5a07905c9e60ab714a36 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Oxypertine 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 - Oxypertine 10V, Positive-QTOF | splash10-001i-0019000000-39bcbf5be14c4180d842 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oxypertine 20V, Positive-QTOF | splash10-017i-0869000000-b6fe0c0c1af7c9882039 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oxypertine 40V, Positive-QTOF | splash10-0v4i-1961000000-9930993964a9700c4f36 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oxypertine 10V, Negative-QTOF | splash10-004i-0009000000-2ddd01d3343faec62c89 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oxypertine 20V, Negative-QTOF | splash10-03fr-0509000000-c64b259fb5b0f319f3b6 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oxypertine 40V, Negative-QTOF | splash10-03di-3910000000-35c7f6583f8ae91ec469 | 2017-07-26 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | DB13403 |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | 4479 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Oxypertine |
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METLIN ID | Not Available |
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PubChem Compound | Not Available |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]
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