Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-23 06:57:28 UTC |
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Update Date | 2021-09-23 06:57:28 UTC |
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HMDB ID | HMDB0302139 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | (-)-Norushinsunine |
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Description | (-)-norushinsunine is a member of the class of compounds known as hydroxy-7-aporphines. Hydroxy-7-aporphines are aporphines containing a hydroxyl group at the 7-position (-)-norushinsunine is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (-)-norushinsunine can be found in cherimoya, custard apple, and sugar apple, which makes (-)-norushinsunine a potential biomarker for the consumption of these food products. |
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Structure | OC1C2NCCC3=CC4=C(OCO4)C(C4=C1C=CC=C4)=C23 InChI=1S/C17H15NO3/c19-16-11-4-2-1-3-10(11)14-13-9(5-6-18-15(13)16)7-12-17(14)21-8-20-12/h1-4,7,15-16,18-19H,5-6,8H2 |
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Synonyms | Not Available |
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Chemical Formula | C17H15NO3 |
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Average Molecular Weight | 281.3059 |
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Monoisotopic Molecular Weight | 281.105193351 |
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IUPAC Name | 3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,14(19),15,17-hexaen-13-ol |
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Traditional Name | 3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,14(19),15,17-hexaen-13-ol |
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CAS Registry Number | Not Available |
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SMILES | OC1C2NCCC3=CC4=C(OCO4)C(C4=C1C=CC=C4)=C23 |
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InChI Identifier | InChI=1S/C17H15NO3/c19-16-11-4-2-1-3-10(11)14-13-9(5-6-18-15(13)16)7-12-17(14)21-8-20-12/h1-4,7,15-16,18-19H,5-6,8H2 |
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InChI Key | CKIYSMRPIBQTHQ-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
- Aralkylamine
- Benzenoid
- 1,2-aminoalcohol
- Secondary alcohol
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Secondary aliphatic amine
- Acetal
- Secondary amine
- Organic oxygen compound
- Amine
- Organic nitrogen compound
- Alcohol
- Organonitrogen compound
- Organooxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- 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 | 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 IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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(-)-Norushinsunine,2TMS,isomer #1 | C[Si](C)(C)OC1C2=CC=CC=C2C2=C3OCOC3=CC3=C2C1N([Si](C)(C)C)CC3 | 2631.8 | Semi standard non polar | 33892256 | (-)-Norushinsunine,2TMS,isomer #1 | C[Si](C)(C)OC1C2=CC=CC=C2C2=C3OCOC3=CC3=C2C1N([Si](C)(C)C)CC3 | 2660.1 | Standard non polar | 33892256 | (-)-Norushinsunine,2TMS,isomer #1 | C[Si](C)(C)OC1C2=CC=CC=C2C2=C3OCOC3=CC3=C2C1N([Si](C)(C)C)CC3 | 3279.9 | Standard polar | 33892256 | (-)-Norushinsunine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1C2=CC=CC=C2C2=C3OCOC3=CC3=C2C1N([Si](C)(C)C(C)(C)C)CC3 | 3048.5 | Semi standard non polar | 33892256 | (-)-Norushinsunine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1C2=CC=CC=C2C2=C3OCOC3=CC3=C2C1N([Si](C)(C)C(C)(C)C)CC3 | 3110.3 | Standard non polar | 33892256 | (-)-Norushinsunine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1C2=CC=CC=C2C2=C3OCOC3=CC3=C2C1N([Si](C)(C)C(C)(C)C)CC3 | 3527.2 | Standard polar | 33892256 |
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| 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 10V, Positive-QTOF | splash10-03e9-0090000000-37e6b842589bcb0a9ad5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-Norushinsunine 20V, Positive-QTOF | splash10-03di-0090000000-eff1c3da0c904505fe2a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-Norushinsunine 40V, Positive-QTOF | splash10-001i-2790000000-db33095b516fa8835e84 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-Norushinsunine 10V, Negative-QTOF | splash10-001i-0090000000-2d8bb661bca93a062ccd | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-Norushinsunine 20V, Negative-QTOF | splash10-01q9-0090000000-819801ca69d129d77e23 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-Norushinsunine 40V, Negative-QTOF | splash10-06sl-2190000000-6a7fe41f9adfca0f8b93 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-Norushinsunine 10V, Negative-QTOF | splash10-001i-0090000000-cd1939612c9ef5597ee0 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-Norushinsunine 20V, Negative-QTOF | splash10-001i-0090000000-712beeee8df97ec94593 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-Norushinsunine 40V, Negative-QTOF | splash10-01ta-0090000000-ead0133d2345b2d48a49 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-Norushinsunine 10V, Positive-QTOF | splash10-001i-0090000000-3b4cac44e39678d48174 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-Norushinsunine 20V, Positive-QTOF | splash10-001i-0090000000-cbdce8f67132e70cc8b6 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-Norushinsunine 40V, Positive-QTOF | splash10-0udi-0090000000-a46810c466cd3b43caa1 | 2021-10-21 | Wishart Lab | View Spectrum |
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