Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 18:31:59 UTC |
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Update Date | 2022-03-07 02:53:51 UTC |
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HMDB ID | HMDB0033771 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Cyperine |
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Description | Cyperine belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. Cyperine has been detected, but not quantified in, root vegetables. This could make cyperine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cyperine. |
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Structure | COC1=CC(O)=C(OC2=CC(C)=CC(O)=C2)C(C)=C1 InChI=1S/C15H16O4/c1-9-4-11(16)7-13(5-9)19-15-10(2)6-12(18-3)8-14(15)17/h4-8,16-17H,1-3H3 |
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Synonyms | Value | Source |
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2-(3-Hydroxy-5-methylphenoxy)-5-methoxy-3-methylphenol, 9ci | HMDB | Antibiotic LL-V125a | HMDB | LL-V125a | HMDB | Cyperin | MeSH |
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Chemical Formula | C15H16O4 |
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Average Molecular Weight | 260.2851 |
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Monoisotopic Molecular Weight | 260.104859 |
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IUPAC Name | 2-(3-hydroxy-5-methylphenoxy)-5-methoxy-3-methylphenol |
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Traditional Name | cyperine |
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CAS Registry Number | 33716-82-4 |
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SMILES | COC1=CC(O)=C(OC2=CC(C)=CC(O)=C2)C(C)=C1 |
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InChI Identifier | InChI=1S/C15H16O4/c1-9-4-11(16)7-13(5-9)19-15-10(2)6-12(18-3)8-14(15)17/h4-8,16-17H,1-3H3 |
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InChI Key | KXXZLMLLYMPYJE-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. |
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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 | Diphenylethers |
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Direct Parent | Diphenylethers |
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Alternative Parents | |
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Substituents | - Diphenylether
- Diaryl ether
- Methoxyphenol
- Phenoxy compound
- Anisole
- M-cresol
- Methoxybenzene
- Phenol ether
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Toluene
- Phenol
- Ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | |
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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 | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 121.5 - 122.5 °C | 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Cyperine,1TMS,isomer #1 | COC1=CC(C)=C(OC2=CC(C)=CC(O)=C2)C(O[Si](C)(C)C)=C1 | 2258.8 | Semi standard non polar | 33892256 | Cyperine,1TMS,isomer #2 | COC1=CC(C)=C(OC2=CC(C)=CC(O[Si](C)(C)C)=C2)C(O)=C1 | 2251.8 | Semi standard non polar | 33892256 | Cyperine,2TMS,isomer #1 | COC1=CC(C)=C(OC2=CC(C)=CC(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)=C1 | 2206.9 | Semi standard non polar | 33892256 | Cyperine,1TBDMS,isomer #1 | COC1=CC(C)=C(OC2=CC(C)=CC(O)=C2)C(O[Si](C)(C)C(C)(C)C)=C1 | 2524.8 | Semi standard non polar | 33892256 | Cyperine,1TBDMS,isomer #2 | COC1=CC(C)=C(OC2=CC(C)=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O)=C1 | 2523.2 | Semi standard non polar | 33892256 | Cyperine,2TBDMS,isomer #1 | COC1=CC(C)=C(OC2=CC(C)=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)=C1 | 2716.4 | Semi standard non 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 - Cyperine GC-MS (Non-derivatized) - 70eV, Positive | splash10-06yk-0790000000-cd0ddee92673e247dc4d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cyperine GC-MS (2 TMS) - 70eV, Positive | splash10-0019-2429000000-5f84fce757d927d24623 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cyperine 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 - Cyperine 10V, Positive-QTOF | splash10-03di-0090000000-a5ebd52d0b76a952a49b | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyperine 20V, Positive-QTOF | splash10-03di-0090000000-596c59f7f394b61ed845 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyperine 40V, Positive-QTOF | splash10-066u-9440000000-7246c5e54db6a42a065a | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyperine 10V, Negative-QTOF | splash10-0a4i-0090000000-ad09c26b0d71c125ab18 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyperine 20V, Negative-QTOF | splash10-0a4i-0090000000-53eb8089103ce0bf5843 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyperine 40V, Negative-QTOF | splash10-0c00-9830000000-804f793558ad9cdf1f48 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyperine 10V, Positive-QTOF | splash10-03di-0590000000-617994041422e09fc0db | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyperine 20V, Positive-QTOF | splash10-053j-9800000000-cd898f8845830ad9b2b1 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyperine 40V, Positive-QTOF | splash10-0a4i-9100000000-2e06a97f084fd6579ee1 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyperine 10V, Negative-QTOF | splash10-0a4i-0290000000-a41e3e1488e3ddd31e80 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyperine 20V, Negative-QTOF | splash10-00e9-9640000000-7f688f58441a5321a029 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyperine 40V, Negative-QTOF | splash10-00fv-9600000000-606fa4850fbf7c475d6e | 2021-09-25 | Wishart Lab | View Spectrum |
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