Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 00:03:47 UTC |
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Update Date | 2022-03-07 02:55:53 UTC |
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HMDB ID | HMDB0038724 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | xi-Anomuricine |
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Description | xi-Anomuricine belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached. xi-Anomuricine has been detected, but not quantified in, fruits. This could make XI-anomuricine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on xi-Anomuricine. |
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Structure | COC1=CC=C(CC2NCCC3=C(O)C(OC)=C(OC)C=C23)C=C1 InChI=1S/C19H23NO4/c1-22-13-6-4-12(5-7-13)10-16-15-11-17(23-2)19(24-3)18(21)14(15)8-9-20-16/h4-7,11,16,20-21H,8-10H2,1-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C19H23NO4 |
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Average Molecular Weight | 329.3902 |
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Monoisotopic Molecular Weight | 329.162708229 |
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IUPAC Name | 6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-5-ol |
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Traditional Name | 6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-5-ol |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=C(CC2NCCC3=C(O)C(OC)=C(OC)C=C23)C=C1 |
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InChI Identifier | InChI=1S/C19H23NO4/c1-22-13-6-4-12(5-7-13)10-16-15-11-17(23-2)19(24-3)18(21)14(15)8-9-20-16/h4-7,11,16,20-21H,8-10H2,1-3H3 |
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InChI Key | SQMUQBYKHDACDD-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
- Tetrahydroisoquinoline
- Phenoxy compound
- Anisole
- Phenol ether
- Methoxybenzene
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- Aralkylamine
- Monocyclic benzene moiety
- Benzenoid
- Secondary aliphatic amine
- Ether
- Azacycle
- Secondary amine
- Amine
- Organic nitrogen compound
- Hydrocarbon derivative
- Organopnictogen compound
- Organonitrogen compound
- Organooxygen compound
- Organic oxygen 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 | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | 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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xi-Anomuricine,1TMS,isomer #1 | COC1=CC=C(CC2NCCC3=C2C=C(OC)C(OC)=C3O[Si](C)(C)C)C=C1 | 2765.8 | Semi standard non polar | 33892256 | xi-Anomuricine,1TMS,isomer #2 | COC1=CC=C(CC2C3=CC(OC)=C(OC)C(O)=C3CCN2[Si](C)(C)C)C=C1 | 2810.3 | Semi standard non polar | 33892256 | xi-Anomuricine,2TMS,isomer #1 | COC1=CC=C(CC2C3=CC(OC)=C(OC)C(O[Si](C)(C)C)=C3CCN2[Si](C)(C)C)C=C1 | 2773.6 | Semi standard non polar | 33892256 | xi-Anomuricine,2TMS,isomer #1 | COC1=CC=C(CC2C3=CC(OC)=C(OC)C(O[Si](C)(C)C)=C3CCN2[Si](C)(C)C)C=C1 | 2793.1 | Standard non polar | 33892256 | xi-Anomuricine,1TBDMS,isomer #1 | COC1=CC=C(CC2NCCC3=C2C=C(OC)C(OC)=C3O[Si](C)(C)C(C)(C)C)C=C1 | 2997.3 | Semi standard non polar | 33892256 | xi-Anomuricine,1TBDMS,isomer #2 | COC1=CC=C(CC2C3=CC(OC)=C(OC)C(O)=C3CCN2[Si](C)(C)C(C)(C)C)C=C1 | 3078.5 | Semi standard non polar | 33892256 | xi-Anomuricine,2TBDMS,isomer #1 | COC1=CC=C(CC2C3=CC(OC)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C3CCN2[Si](C)(C)C(C)(C)C)C=C1 | 3257.4 | Semi standard non polar | 33892256 | xi-Anomuricine,2TBDMS,isomer #1 | COC1=CC=C(CC2C3=CC(OC)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C3CCN2[Si](C)(C)C(C)(C)C)C=C1 | 3173.5 | 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 - xi-Anomuricine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-0692000000-0447bc4834c21d27c46d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - xi-Anomuricine GC-MS (1 TMS) - 70eV, Positive | splash10-0079-3597000000-5ce8c54796527232284d | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - xi-Anomuricine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - xi-Anomuricine 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 - xi-Anomuricine 10V, Positive-QTOF | splash10-001i-0019000000-bf27d59c518c8523f9df | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-Anomuricine 20V, Positive-QTOF | splash10-001i-0967000000-3135637bb1c5aaf81e92 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-Anomuricine 40V, Positive-QTOF | splash10-0540-1920000000-29b33183010ff1c61af3 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-Anomuricine 10V, Negative-QTOF | splash10-004i-0009000000-a183662bb5a1544d519f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-Anomuricine 20V, Negative-QTOF | splash10-01t9-0039000000-eab719e01139fca40468 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-Anomuricine 40V, Negative-QTOF | splash10-0kgo-1190000000-c7bdea81badb6dbe74a1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-Anomuricine 10V, Positive-QTOF | splash10-001i-0009000000-35d228ab3d85d04bd5e3 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-Anomuricine 20V, Positive-QTOF | splash10-001i-0029000000-e855bbaf0c604ffc0e56 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-Anomuricine 40V, Positive-QTOF | splash10-08gi-0191000000-44d11479253c97adc5e3 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-Anomuricine 10V, Negative-QTOF | splash10-004i-0009000000-48c9693a0346ebfa2d97 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-Anomuricine 20V, Negative-QTOF | splash10-004i-0059000000-7f43bbaa70582896fcbc | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-Anomuricine 40V, Negative-QTOF | splash10-004i-0589000000-17d1820dd341edac918c | 2021-09-25 | Wishart Lab | View Spectrum |
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