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 23:54:31 UTC |
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Update Date | 2022-03-07 02:55:50 UTC |
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HMDB ID | HMDB0038584 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Piperolactam C |
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Description | Piperolactam C belongs to the class of organic compounds known as aristolactams. These are phenanthrenic compounds containing a five-membered lactam ring and a 1,3-dioxolane ring fused to the phenanthrene ring system. Piperolactam C is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, piperolactam C has been detected, but not quantified in, herbs and spices. This could make piperolactam C a potential biomarker for the consumption of these foods. |
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Structure | COC1=C(OC)C(OC)=C2C3=C1C(=O)NC3=CC1=CC=CC=C21 InChI=1S/C18H15NO4/c1-21-15-12-10-7-5-4-6-9(10)8-11-13(12)14(18(20)19-11)16(22-2)17(15)23-3/h4-8H,1-3H3,(H,19,20) |
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Synonyms | Value | Source |
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1,2,3-Trimethoxydibenz[CD,F]indol-4(5H)-one, 9ci | HMDB | O-Methylpiperolactam b | HMDB | Piperolactam b methyl ether | HMDB |
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Chemical Formula | C18H15NO4 |
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Average Molecular Weight | 309.316 |
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Monoisotopic Molecular Weight | 309.100107973 |
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IUPAC Name | 13,14,15-trimethoxy-10-azatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(15),2,4,6,8,12(16),13-heptaen-11-one |
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Traditional Name | 13,14,15-trimethoxy-10-azatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(15),2,4,6,8,12(16),13-heptaen-11-one |
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CAS Registry Number | 116064-76-7 |
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SMILES | COC1=C(OC)C(OC)=C2C3=C1C(=O)NC3=CC1=CC=CC=C21 |
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InChI Identifier | InChI=1S/C18H15NO4/c1-21-15-12-10-7-5-4-6-9(10)8-11-13(12)14(18(20)19-11)16(22-2)17(15)23-3/h4-8H,1-3H3,(H,19,20) |
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InChI Key | GYYIMUXZCUHECT-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as aristolactams. These are phenanthrenic compounds containing a five-membered lactam ring and a 1,3-dioxolane ring fused to the phenanthrene ring system. |
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Kingdom | Organic compounds |
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Super Class | Alkaloids and derivatives |
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Class | Aristolactams |
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Sub Class | Not Available |
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Direct Parent | Aristolactams |
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Alternative Parents | Not Available |
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Substituents | Not Available |
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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 | |
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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 | 187 - 188 °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 IndicesUnderivatizedDerivatized |
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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 - Piperolactam C GC-MS (Non-derivatized) - 70eV, Positive | splash10-05ox-0091000000-2cf97cdec2835af1b0ba | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Piperolactam C GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Piperolactam C 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 - Piperolactam C 10V, Positive-QTOF | splash10-03di-0009000000-bec20bfda14ddea05c58 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Piperolactam C 20V, Positive-QTOF | splash10-03di-0029000000-c96b5d78403138edc8e0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Piperolactam C 40V, Positive-QTOF | splash10-03dl-0090000000-a105e7f5cd07ff9d125d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Piperolactam C 10V, Negative-QTOF | splash10-0a4i-0009000000-b640c86b02787bc3f2b9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Piperolactam C 20V, Negative-QTOF | splash10-0a4l-2059000000-650049adee23decb4ba9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Piperolactam C 40V, Negative-QTOF | splash10-0006-8090000000-76e3091094bbe71efed5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Piperolactam C 10V, Positive-QTOF | splash10-03di-0009000000-ca0f623accd9ac4b341d | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Piperolactam C 20V, Positive-QTOF | splash10-03di-0009000000-ca0f623accd9ac4b341d | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Piperolactam C 40V, Positive-QTOF | splash10-0089-0392000000-7b14b842c7bfb79202fd | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Piperolactam C 10V, Negative-QTOF | splash10-0a4i-0009000000-032c4ad1d38e89ca2312 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Piperolactam C 20V, Negative-QTOF | splash10-0a4i-0009000000-032c4ad1d38e89ca2312 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Piperolactam C 40V, Negative-QTOF | splash10-004j-0090000000-0b02b55a4998484bdfcd | 2021-09-25 | Wishart Lab | View Spectrum |
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