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 17:35:22 UTC |
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Update Date | 2022-03-07 02:52:27 UTC |
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HMDB ID | HMDB0030192 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Marmeline |
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Description | Marmeline belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Based on a literature review very few articles have been published on Marmeline. |
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Structure | CC(C)=CCOC1=CC=C(C=C1)C(O)C\N=C(/O)\C=C/C1=CC=CC=C1 InChI=1S/C22H25NO3/c1-17(2)14-15-26-20-11-9-19(10-12-20)21(24)16-23-22(25)13-8-18-6-4-3-5-7-18/h3-14,21,24H,15-16H2,1-2H3,(H,23,25)/b13-8- |
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Synonyms | Value | Source |
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N-2-Hydroxy-2-[4-(3,3-dimethylallyloxy)phenyl]ethylcinnamide | HMDB | N-Cinnamoyl-O-prenyloctopamine | HMDB | N-[2-Hydroxy-2-[4-[(3-methyl-2-butenyl)oxy]phenyl]ethyl]-3-phenyl-2-propenamide | HMDB | (2Z)-N-(2-Hydroxy-2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl)-3-phenylprop-2-enimidate | HMDB |
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Chemical Formula | C22H25NO3 |
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Average Molecular Weight | 351.4388 |
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Monoisotopic Molecular Weight | 351.183443671 |
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IUPAC Name | (Z,2Z)-N-(2-hydroxy-2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl)-3-phenylpropa-2-enimidic acid |
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Traditional Name | (Z,2Z)-N-(2-hydroxy-2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl)-3-phenylpropa-2-enimidic acid |
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CAS Registry Number | 81532-00-5 |
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SMILES | CC(C)=CCOC1=CC=C(C=C1)C(O)C\N=C(/O)\C=C/C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C22H25NO3/c1-17(2)14-15-26-20-11-9-19(10-12-20)21(24)16-23-22(25)13-8-18-6-4-3-5-7-18/h3-14,21,24H,15-16H2,1-2H3,(H,23,25)/b13-8- |
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InChI Key | AQBWTILJYRVPPH-JYRVWZFOSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenol ethers |
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Sub Class | Not Available |
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Direct Parent | Phenol ethers |
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Alternative Parents | |
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Substituents | - Phenoxy compound
- Phenol ether
- Styrene
- Alkyl aryl ether
- Monocyclic benzene moiety
- Secondary alcohol
- Carboximidic acid
- Carboximidic acid derivative
- Ether
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Aromatic alcohol
- Alcohol
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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 | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 159 - 161 °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 | | 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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Marmeline,1TMS,isomer #1 | CC(C)=CCOC1=CC=C(C(C/N=C(O)/C=C\C2=CC=CC=C2)O[Si](C)(C)C)C=C1 | 3087.1 | Semi standard non polar | 33892256 | Marmeline,1TMS,isomer #2 | CC(C)=CCOC1=CC=C(C(O)C/N=C(/C=C\C2=CC=CC=C2)O[Si](C)(C)C)C=C1 | 3094.1 | Semi standard non polar | 33892256 | Marmeline,2TMS,isomer #1 | CC(C)=CCOC1=CC=C(C(C/N=C(/C=C\C2=CC=CC=C2)O[Si](C)(C)C)O[Si](C)(C)C)C=C1 | 3017.2 | Semi standard non polar | 33892256 | Marmeline,1TBDMS,isomer #1 | CC(C)=CCOC1=CC=C(C(C/N=C(O)/C=C\C2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)C=C1 | 3319.0 | Semi standard non polar | 33892256 | Marmeline,1TBDMS,isomer #2 | CC(C)=CCOC1=CC=C(C(O)C/N=C(/C=C\C2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)C=C1 | 3335.0 | Semi standard non polar | 33892256 | Marmeline,2TBDMS,isomer #1 | CC(C)=CCOC1=CC=C(C(C/N=C(/C=C\C2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1 | 3456.4 | Semi standard non 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 - Marmeline GC-MS (Non-derivatized) - 70eV, Positive | splash10-00ec-3911000000-afe24e0e1ea4b6802d90 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Marmeline GC-MS (2 TMS) - 70eV, Positive | splash10-01pk-6961800000-49cace1fb00f7449c038 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Marmeline GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Marmeline 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 - Marmeline 10V, Positive-QTOF | splash10-0ul0-1197000000-56e3af93464c74263886 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Marmeline 20V, Positive-QTOF | splash10-0v4i-5591000000-56fbd0df89cbd5567dda | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Marmeline 40V, Positive-QTOF | splash10-0uxr-5910000000-d11dbe78e0497857b123 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Marmeline 10V, Negative-QTOF | splash10-0ue9-0339000000-cfe16ed007081840be41 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Marmeline 20V, Negative-QTOF | splash10-0il1-2792000000-067e3fd27e75df900ff1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Marmeline 40V, Negative-QTOF | splash10-0f6y-4900000000-a0c5c81634024ad08c77 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Marmeline 10V, Negative-QTOF | splash10-0gx0-0093000000-cc81104418296c4188eb | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Marmeline 20V, Negative-QTOF | splash10-0w30-4974000000-31d11c0281980c6b7724 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Marmeline 40V, Negative-QTOF | splash10-0imi-3960000000-f5b2058b3285132c5516 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Marmeline 10V, Positive-QTOF | splash10-00lr-0594000000-2849649da5dc84a81594 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Marmeline 20V, Positive-QTOF | splash10-0gc0-3931000000-185439c5dd56f16f4c8f | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Marmeline 40V, Positive-QTOF | splash10-0udl-5900000000-a2a0398989e6175f97e0 | 2021-09-25 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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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 | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB002010 |
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KNApSAcK ID | C00053997 |
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Chemspider ID | 35013158 |
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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 | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 131750977 |
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PDB ID | Not Available |
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ChEBI ID | 175495 |
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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 | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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