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 17:29:40 UTC |
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Update Date | 2022-03-07 02:52:07 UTC |
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HMDB ID | HMDB0029323 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Citpressine I |
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Description | Citpressine I belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety. Based on a literature review very few articles have been published on Citpressine I. |
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Structure | COC1=CC2=C(C(O)=C1)C(=O)C1=C(N2C)C(OC)=C(O)C=C1 InChI=1S/C16H15NO5/c1-17-10-6-8(21-2)7-12(19)13(10)15(20)9-4-5-11(18)16(22-3)14(9)17/h4-7,18-19H,1-3H3 |
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Synonyms | Value | Source |
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1,6-Dihydroxy-3,5-dimethoxy-10-methylacridone | HMDB |
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Chemical Formula | C16H15NO5 |
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Average Molecular Weight | 301.294 |
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Monoisotopic Molecular Weight | 301.095022595 |
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IUPAC Name | 1,6-dihydroxy-3,5-dimethoxy-10-methyl-9,10-dihydroacridin-9-one |
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Traditional Name | 1,6-dihydroxy-3,5-dimethoxy-10-methylacridin-9-one |
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CAS Registry Number | 81525-58-8 |
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SMILES | COC1=CC2=C(C(O)=C1)C(=O)C1=C(N2C)C(OC)=C(O)C=C1 |
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InChI Identifier | InChI=1S/C16H15NO5/c1-17-10-6-8(21-2)7-12(19)13(10)15(20)9-4-5-11(18)16(22-3)14(9)17/h4-7,18-19H,1-3H3 |
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InChI Key | OQMSMWRXIZYYNR-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Quinolines and derivatives |
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Sub Class | Benzoquinolines |
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Direct Parent | Acridones |
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Alternative Parents | |
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Substituents | - Acridone
- Dihydroquinolone
- Dihydroquinoline
- Anisole
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Pyridine
- Benzenoid
- Heteroaromatic compound
- Vinylogous acid
- Vinylogous amide
- Ether
- Azacycle
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organopnictogen 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 | 183 - 185 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 79.75 mg/L @ 25 °C (est) | The Good Scents Company Information System | 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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Citpressine I,1TMS,isomer #1 | COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC=C(O)C(OC)=C3N(C)C2=C1 | 3033.8 | Semi standard non polar | 33892256 | Citpressine I,1TMS,isomer #2 | COC1=CC(O)=C2C(=O)C3=CC=C(O[Si](C)(C)C)C(OC)=C3N(C)C2=C1 | 2964.1 | Semi standard non polar | 33892256 | Citpressine I,2TMS,isomer #1 | COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC=C(O[Si](C)(C)C)C(OC)=C3N(C)C2=C1 | 2918.9 | Semi standard non polar | 33892256 | Citpressine I,1TBDMS,isomer #1 | COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC=C(O)C(OC)=C3N(C)C2=C1 | 3221.5 | Semi standard non polar | 33892256 | Citpressine I,1TBDMS,isomer #2 | COC1=CC(O)=C2C(=O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3N(C)C2=C1 | 3185.2 | Semi standard non polar | 33892256 | Citpressine I,2TBDMS,isomer #1 | COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3N(C)C2=C1 | 3343.7 | Semi 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 - Citpressine I GC-MS (Non-derivatized) - 70eV, Positive | splash10-05g0-0391000000-38e18a3f1e4ea21d8736 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Citpressine I GC-MS (2 TMS) - 70eV, Positive | splash10-00e9-2055900000-d7981c59fd0c5d059820 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Citpressine I 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 - Citpressine I 10V, Positive-QTOF | splash10-0udi-0019000000-3053c058899574a29c07 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Citpressine I 20V, Positive-QTOF | splash10-0udi-0049000000-f9d7bf3bc19fc2e77d3a | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Citpressine I 40V, Positive-QTOF | splash10-0ue9-0190000000-8fc484be38747af46ca0 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Citpressine I 10V, Negative-QTOF | splash10-0udi-0009000000-f573deab1e7b7e3acf8f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Citpressine I 20V, Negative-QTOF | splash10-0udi-0039000000-5b46181944eb4f205044 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Citpressine I 40V, Negative-QTOF | splash10-0kea-1590000000-e162ad39e65488bd2b30 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Citpressine I 10V, Negative-QTOF | splash10-0udi-0009000000-8b5d8847eb6f812d58cb | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Citpressine I 20V, Negative-QTOF | splash10-0udi-0039000000-f8371ab0d797c11d90c4 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Citpressine I 40V, Negative-QTOF | splash10-0udi-0390000000-53cea5714cae013878fa | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Citpressine I 10V, Positive-QTOF | splash10-0udi-0009000000-0bc18c084a8f1a1da954 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Citpressine I 20V, Positive-QTOF | splash10-0udi-0009000000-0bc18c084a8f1a1da954 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Citpressine I 40V, Positive-QTOF | splash10-0udi-0290000000-0ae3ca9dbb1245c7393b | 2021-09-23 | Wishart Lab | View Spectrum |
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