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 19:28:11 UTC |
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Update Date | 2022-03-07 02:54:09 UTC |
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HMDB ID | HMDB0034592 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Lansamide 4 |
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Description | Lansamide 4 belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Lansamide 4 has been detected, but not quantified in, fruits. This could make lansamide 4 a potential biomarker for the consumption of these foods. Lansamide 4 is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on Lansamide 4. |
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Structure | COC1C(C(C(O)C(=O)N1C)C1=CC=CC=C1)C1=CC=CC=C1 InChI=1S/C19H21NO3/c1-20-18(22)17(21)15(13-9-5-3-6-10-13)16(19(20)23-2)14-11-7-4-8-12-14/h3-12,15-17,19,21H,1-2H3 |
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Synonyms | Value | Source |
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3-Hydroxy-6-methoxy-1-methyl-4,5-diphenyl-2-piperidinon | ChEBI | 3-Hydroxy-6-methoxy-1-methyl-4,5-diphenyl-2-piperidinone | HMDB | Lansimide 4 | HMDB |
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Chemical Formula | C19H21NO3 |
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Average Molecular Weight | 311.3749 |
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Monoisotopic Molecular Weight | 311.152143543 |
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IUPAC Name | 3-hydroxy-6-methoxy-1-methyl-4,5-diphenylpiperidin-2-one |
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Traditional Name | 3-hydroxy-6-methoxy-1-methyl-4,5-diphenylpiperidin-2-one |
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CAS Registry Number | 211505-00-9 |
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SMILES | COC1C(C(C(O)C(=O)N1C)C1=CC=CC=C1)C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C19H21NO3/c1-20-18(22)17(21)15(13-9-5-3-6-10-13)16(19(20)23-2)14-11-7-4-8-12-14/h3-12,15-17,19,21H,1-2H3 |
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InChI Key | HGOXSQCBJLZRJO-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Stilbenes |
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Sub Class | Not Available |
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Direct Parent | Stilbenes |
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Alternative Parents | |
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Substituents | - Stilbene
- Phenylpiperidine
- Delta-lactam
- Piperidinone
- Monocyclic benzene moiety
- Benzenoid
- Piperidine
- Tertiary carboxylic acid amide
- Carboxamide group
- Lactam
- Secondary alcohol
- Azacycle
- Carboxylic acid derivative
- Organoheterocyclic compound
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Alcohol
- Organic oxide
- Organopnictogen compound
- Carbonyl group
- Organic nitrogen compound
- Organic oxygen compound
- 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 | |
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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 - Lansamide 4 GC-MS (Non-derivatized) - 70eV, Positive | splash10-001l-1930000000-0cff559141d8524d92a9 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Lansamide 4 GC-MS (1 TMS) - 70eV, Positive | splash10-0036-3951000000-3b0aae81bc235033ace2 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Lansamide 4 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 - Lansamide 4 10V, Negative-QTOF | splash10-03di-0009000000-ff5ecec3f5761d831960 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lansamide 4 20V, Negative-QTOF | splash10-03di-2896000000-456f8e4c4de50ea8600a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lansamide 4 40V, Negative-QTOF | splash10-0a4i-9210000000-270a81024d3cf12d2d3b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lansamide 4 10V, Negative-QTOF | splash10-03di-0009000000-9bf675b2e28db05b0d3b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lansamide 4 20V, Negative-QTOF | splash10-03di-0169000000-8d2ea231d305ff6c5b28 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lansamide 4 40V, Negative-QTOF | splash10-004i-3932000000-a450800a70d9514c2d6d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lansamide 4 10V, Positive-QTOF | splash10-03di-0039000000-983af54750d2fcf9c95e | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lansamide 4 20V, Positive-QTOF | splash10-03dl-4195000000-c38b92a5091845a79d78 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lansamide 4 40V, Positive-QTOF | splash10-0006-9310000000-af961ee1346a36f0c438 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lansamide 4 10V, Positive-QTOF | splash10-03di-0039000000-5f9b875c4e3d4c439a92 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lansamide 4 20V, Positive-QTOF | splash10-03e9-0395000000-db8e75418eb8c7e984a5 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lansamide 4 40V, Positive-QTOF | splash10-0f8c-3920000000-be8953720c9fc6f42b02 | 2021-09-22 | Wishart Lab | View Spectrum |
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