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 17:48:06 UTC |
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Update Date | 2022-03-07 02:53:15 UTC |
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HMDB ID | HMDB0032143 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Palaudine |
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Description | Palaudine belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached. Based on a literature review very few articles have been published on Palaudine. |
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Structure | COC1=C(O)C=C(CC2=NC=CC3=CC(OC)=C(OC)C=C23)C=C1 InChI=1S/C19H19NO4/c1-22-17-5-4-12(9-16(17)21)8-15-14-11-19(24-3)18(23-2)10-13(14)6-7-20-15/h4-7,9-11,21H,8H2,1-3H3 |
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Synonyms | Value | Source |
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1-(3-Hydroxy-4-methoxybenzyl)-6,7-dimethoxyisoquinoline | HMDB | 3'-Hydroxypapaverine | HMDB |
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Chemical Formula | C19H19NO4 |
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Average Molecular Weight | 325.3585 |
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Monoisotopic Molecular Weight | 325.131408101 |
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IUPAC Name | 5-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-2-methoxyphenol |
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Traditional Name | 5-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-2-methoxyphenol |
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CAS Registry Number | 18694-10-5 |
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SMILES | COC1=C(O)C=C(CC2=NC=CC3=CC(OC)=C(OC)C=C23)C=C1 |
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InChI Identifier | InChI=1S/C19H19NO4/c1-22-17-5-4-12(9-16(17)21)8-15-14-11-19(24-3)18(23-2)10-13(14)6-7-20-15/h4-7,9-11,21H,8H2,1-3H3 |
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InChI Key | MTJSWIPYMFUEPW-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Isoquinolines and derivatives |
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Sub Class | Benzylisoquinolines |
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Direct Parent | Benzylisoquinolines |
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Alternative Parents | |
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Substituents | - Benzylisoquinoline
- Methoxyphenol
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Pyridine
- Heteroaromatic compound
- Ether
- Azacycle
- Organic oxygen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organopnictogen compound
- 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 | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 175 - 176 °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 - Palaudine GC-MS (Non-derivatized) - 70eV, Positive | splash10-01qa-0393000000-fbd548c77751e0db28f2 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Palaudine GC-MS (1 TMS) - 70eV, Positive | splash10-0ff0-1009000000-e38c4189aa9fd1ad36bf | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Palaudine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Palaudine 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 - Palaudine 10V, Positive-QTOF | splash10-004i-0009000000-1b1fb3365744f9225f66 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Palaudine 20V, Positive-QTOF | splash10-004i-0029000000-2ddd93937db01a10ac8e | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Palaudine 40V, Positive-QTOF | splash10-00di-3591000000-1f2078f6bf38fe12b3ee | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Palaudine 10V, Negative-QTOF | splash10-00di-0009000000-fa3d52f2654885898d4e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Palaudine 20V, Negative-QTOF | splash10-00di-0029000000-0f42d8669e6dd7b6c5cf | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Palaudine 40V, Negative-QTOF | splash10-0kdi-0091000000-ae5edca9e406a73ab3c0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Palaudine 10V, Negative-QTOF | splash10-00di-0009000000-fd8a579508e412fbe114 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Palaudine 20V, Negative-QTOF | splash10-05g0-0449000000-1f0f16aaeca5a53bace4 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Palaudine 40V, Negative-QTOF | splash10-00bi-0591000000-e2472d6ef874b52c9611 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Palaudine 10V, Positive-QTOF | splash10-004i-0009000000-8258216b4e41e9caadf2 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Palaudine 20V, Positive-QTOF | splash10-002u-0912000000-0d43df059e3487b1d351 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Palaudine 40V, Positive-QTOF | splash10-009i-2790000000-8126bac82cc68afb65cc | 2021-09-23 | Wishart Lab | View Spectrum |
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