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 19:20:10 UTC |
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Update Date | 2022-03-07 02:54:07 UTC |
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HMDB ID | HMDB0034489 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (+)-Norushinsunine N-oxide |
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Description | (+)-Norushinsunine N-oxide, also known as 1,2-dehydro-a-cyperone or 1,4,11-eudesmatrien-3-one, belongs to the class of organic compounds known as hydroxy-7-aporphines. These are aporphines containing a hydroxyl group at the 7-position. Based on a literature review very few articles have been published on (+)-Norushinsunine N-oxide. |
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Structure | CN1(=O)CCC2=CC3=C(OCO3)C3=C2C1C(O)C1=CC=CC=C31 InChI=1S/C18H17NO4/c1-19(21)7-6-10-8-13-18(23-9-22-13)15-11-4-2-3-5-12(11)17(20)16(19)14(10)15/h2-5,8,16-17,20H,6-7,9H2,1H3 |
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Synonyms | Value | Source |
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1,2-Dehydro-a-cyperone | HMDB | 1,2-Dehydro-α-cyperone | HMDB | (+)-Eudesma-1,4,11-trien-3-one | HMDB | (4AS-cis)-5,6,7,8-tetrahydro-1,4a-dimethyl-7-(1-methylethenyl)-2(4ah)-naphthalenone | HMDB | 1,4,11-Eudesmatrien-3-one | HMDB | 1,4,11-Selinatrien-3-one | 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 | 13-hydroxy-11-methyl-3,5-dioxa-11λ⁵-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,14,16,18-hexaen-11-one |
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Traditional Name | 13-hydroxy-11-methyl-3,5-dioxa-11λ⁵-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,14,16,18-hexaen-11-one |
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CAS Registry Number | Not Available |
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SMILES | CN1(=O)CCC2=CC3=C(OCO3)C3=C2C1C(O)C1=CC=CC=C31 |
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InChI Identifier | InChI=1S/C18H17NO4/c1-19(21)7-6-10-8-13-18(23-9-22-13)15-11-4-2-3-5-12(11)17(20)16(19)14(10)15/h2-5,8,16-17,20H,6-7,9H2,1H3 |
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InChI Key | PQQSHMZUVWGXSV-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as hydroxy-7-aporphines. These are aporphines containing a hydroxyl group at the 7-position. |
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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 | Hydroxy-7-aporphines |
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Direct Parent | Hydroxy-7-aporphines |
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Alternative Parents | |
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Substituents | - Hydroxy-7-aporphine
- Benzoquinoline
- Phenanthrene
- Naphthalene
- Quinoline
- Tetrahydroisoquinoline
- Benzodioxole
- Benzenoid
- Trialkyl amine oxide
- Secondary alcohol
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Trisubstituted n-oxide
- N-oxide
- Acetal
- Organic oxide
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Alcohol
- Hydrocarbon derivative
- Organic zwitterion
- 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 | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 177 - 179 °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 - (+)-Norushinsunine N-oxide GC-MS (Non-derivatized) - 70eV, Positive | splash10-0017-0090000000-28ec1c65a82594597b1f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (+)-Norushinsunine N-oxide GC-MS (1 TMS) - 70eV, Positive | splash10-00xr-4039000000-47d9a05065c9cb9a1b80 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (+)-Norushinsunine N-oxide GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (+)-Norushinsunine N-oxide 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 - (+)-Norushinsunine N-oxide 10V, Positive-QTOF | splash10-03di-0029000000-b20de51f96980777ea97 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-Norushinsunine N-oxide 20V, Positive-QTOF | splash10-03dl-0095000000-9558c50cea58ed1eb01c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-Norushinsunine N-oxide 40V, Positive-QTOF | splash10-0ik9-0390000000-17f980b55123a731b792 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-Norushinsunine N-oxide 10V, Negative-QTOF | splash10-03di-0009000000-5f478af9fe23ca0c0a99 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-Norushinsunine N-oxide 20V, Negative-QTOF | splash10-03di-0009000000-0ca7b2da4155ee2ac2de | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-Norushinsunine N-oxide 40V, Negative-QTOF | splash10-03di-8069000000-5a2749c549d162cffb6f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-Norushinsunine N-oxide 10V, Positive-QTOF | splash10-03di-0009000000-4631b5d1b4d93faf70b7 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-Norushinsunine N-oxide 20V, Positive-QTOF | splash10-01ox-0095000000-3e2ccf94088105534dcc | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-Norushinsunine N-oxide 40V, Positive-QTOF | splash10-0309-0090000000-ee36a9fef69537f49ce3 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-Norushinsunine N-oxide 10V, Negative-QTOF | splash10-03di-0009000000-43e89ef889a2eb4f124e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-Norushinsunine N-oxide 20V, Negative-QTOF | splash10-03di-0009000000-43e89ef889a2eb4f124e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+)-Norushinsunine N-oxide 40V, Negative-QTOF | splash10-03di-0009000000-43e89ef889a2eb4f124e | 2021-09-22 | Wishart Lab | View Spectrum |
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