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 18:04:37 UTC |
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Update Date | 2022-03-07 02:53:41 UTC |
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HMDB ID | HMDB0033361 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Norisodomesticine |
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Description | Norisodomesticine, also known as norjuzipjine, belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof. Norisodomesticine is a very strong basic compound (based on its pKa). Outside of the human body, norisodomesticine has been detected, but not quantified in, a few different foods, such as herbs and spices, sweet bay, and tea. This could make norisodomesticine a potential biomarker for the consumption of these foods. |
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Structure | COC1=C2C3=CC4=C(OCO4)C=C3CC3NCCC(C=C1O)=C23 InChI=1S/C18H17NO4/c1-21-18-13(20)5-9-2-3-19-12-4-10-6-14-15(23-8-22-14)7-11(10)17(18)16(9)12/h5-7,12,19-20H,2-4,8H2,1H3 |
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Synonyms | Value | Source |
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2-Hydroxy-1-methoxy-9,10-methylenedioxynoraporphine | HMDB | Norjuzipjine | HMDB |
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Chemical Formula | C18H17NO4 |
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Average Molecular Weight | 311.3319 |
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Monoisotopic Molecular Weight | 311.115758037 |
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IUPAC Name | 19-methoxy-5,7-dioxa-13-azapentacyclo[10.7.1.0²,¹⁰.0⁴,⁸.0¹⁶,²⁰]icosa-1(19),2,4(8),9,16(20),17-hexaen-18-ol |
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Traditional Name | 19-methoxy-5,7-dioxa-13-azapentacyclo[10.7.1.0²,¹⁰.0⁴,⁸.0¹⁶,²⁰]icosa-1(19),2,4(8),9,16(20),17-hexaen-18-ol |
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CAS Registry Number | 80151-84-4 |
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SMILES | COC1=C2C3=CC4=C(OCO4)C=C3CC3NCCC(C=C1O)=C23 |
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InChI Identifier | InChI=1S/C18H17NO4/c1-21-18-13(20)5-9-2-3-19-12-4-10-6-14-15(23-8-22-14)7-11(10)17(18)16(9)12/h5-7,12,19-20H,2-4,8H2,1H3 |
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InChI Key | GUVKEPNWVHYXGH-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof. |
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Kingdom | Organic compounds |
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Super Class | Alkaloids and derivatives |
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Class | Aporphines |
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Sub Class | Not Available |
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Direct Parent | Aporphines |
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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 | 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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Norisodomesticine,1TMS,isomer #1 | COC1=C(O[Si](C)(C)C)C=C2CCNC3CC4=CC5=C(C=C4C1=C23)OCO5 | 2965.6 | Semi standard non polar | 33892256 | Norisodomesticine,1TMS,isomer #2 | COC1=C(O)C=C2CCN([Si](C)(C)C)C3CC4=CC5=C(C=C4C1=C23)OCO5 | 2870.4 | Semi standard non polar | 33892256 | Norisodomesticine,2TMS,isomer #1 | COC1=C(O[Si](C)(C)C)C=C2CCN([Si](C)(C)C)C3CC4=CC5=C(C=C4C1=C23)OCO5 | 2855.4 | Semi standard non polar | 33892256 | Norisodomesticine,2TMS,isomer #1 | COC1=C(O[Si](C)(C)C)C=C2CCN([Si](C)(C)C)C3CC4=CC5=C(C=C4C1=C23)OCO5 | 2942.8 | Standard non polar | 33892256 | Norisodomesticine,1TBDMS,isomer #1 | COC1=C(O[Si](C)(C)C(C)(C)C)C=C2CCNC3CC4=CC5=C(C=C4C1=C23)OCO5 | 3207.1 | Semi standard non polar | 33892256 | Norisodomesticine,1TBDMS,isomer #2 | COC1=C(O)C=C2CCN([Si](C)(C)C(C)(C)C)C3CC4=CC5=C(C=C4C1=C23)OCO5 | 3099.2 | Semi standard non polar | 33892256 | Norisodomesticine,2TBDMS,isomer #1 | COC1=C(O[Si](C)(C)C(C)(C)C)C=C2CCN([Si](C)(C)C(C)(C)C)C3CC4=CC5=C(C=C4C1=C23)OCO5 | 3281.7 | Semi standard non polar | 33892256 | Norisodomesticine,2TBDMS,isomer #1 | COC1=C(O[Si](C)(C)C(C)(C)C)C=C2CCN([Si](C)(C)C(C)(C)C)C3CC4=CC5=C(C=C4C1=C23)OCO5 | 3409.9 | 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 - Norisodomesticine GC-MS (Non-derivatized) - 70eV, Positive | splash10-003s-0090000000-4a236ae276ce4257db60 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Norisodomesticine GC-MS (1 TMS) - 70eV, Positive | splash10-00xr-5039000000-b6ca4e65cc5844fd83c6 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Norisodomesticine 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 - Norisodomesticine 10V, Positive-QTOF | splash10-03di-0029000000-ae3a8ed498cf583ca171 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Norisodomesticine 20V, Positive-QTOF | splash10-03di-0096000000-d1f26ca68ece83a9fe28 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Norisodomesticine 40V, Positive-QTOF | splash10-0h2o-0390000000-1162f5ebf3635336d617 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Norisodomesticine 10V, Negative-QTOF | splash10-03di-0019000000-338dbb83bb78c235c6c7 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Norisodomesticine 20V, Negative-QTOF | splash10-03di-0069000000-4d75d6af24e219a9fb2f | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Norisodomesticine 40V, Negative-QTOF | splash10-01p6-1090000000-536cbc24552b218b1662 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Norisodomesticine 10V, Negative-QTOF | splash10-03di-0009000000-43e89ef889a2eb4f124e | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Norisodomesticine 20V, Negative-QTOF | splash10-03di-0019000000-c69dcebaacc3dea02a09 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Norisodomesticine 40V, Negative-QTOF | splash10-0bti-0092000000-9270e39f37625d45e656 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Norisodomesticine 10V, Positive-QTOF | splash10-03di-0009000000-4631b5d1b4d93faf70b7 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Norisodomesticine 20V, Positive-QTOF | splash10-03di-0009000000-4631b5d1b4d93faf70b7 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Norisodomesticine 40V, Positive-QTOF | splash10-02ai-0090000000-419bc05173dc961931f4 | 2021-09-24 | Wishart Lab | View Spectrum |
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