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 17:36:03 UTC |
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Update Date | 2022-03-07 02:52:30 UTC |
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HMDB ID | HMDB0030312 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Floribundine |
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Description | Floribundine, also known as O-nornuciferine, 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. Floribundine is a very strong basic compound (based on its pKa). Outside of the human body, floribundine has been detected, but not quantified in, a few different foods, such as cherimoya, coffee and coffee products, and tea. This could make floribundine a potential biomarker for the consumption of these foods. |
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Structure | COC1=C(O)C=C2CCN(C)C3CC4=CC=CC=C4C1=C23 InChI=1S/C18H19NO2/c1-19-8-7-12-10-15(20)18(21-2)17-13-6-4-3-5-11(13)9-14(19)16(12)17/h3-6,10,14,20H,7-9H2,1-2H3 |
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Synonyms | Value | Source |
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(-)-N-Methylasimilobine | HMDB | (-)-Nornuciferine | HMDB | 1-Methoxy-6a-beta-aporphin-2-ol | HMDB | 2-Hydroxy-1-methoxyaporphine | HMDB | N-Methyl-asimilobine | HMDB | N-Methylasimilobine | HMDB | O-Nornuciferine | HMDB |
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Chemical Formula | C18H19NO2 |
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Average Molecular Weight | 281.349 |
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Monoisotopic Molecular Weight | 281.141578857 |
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IUPAC Name | 16-methoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,13,15-hexaen-15-ol |
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Traditional Name | 16-methoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,13,15-hexaen-15-ol |
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CAS Registry Number | 3153-55-7 |
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SMILES | COC1=C(O)C=C2CCN(C)C3CC4=CC=CC=C4C1=C23 |
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InChI Identifier | InChI=1S/C18H19NO2/c1-19-8-7-12-10-15(20)18(21-2)17-13-6-4-3-5-11(13)9-14(19)16(12)17/h3-6,10,14,20H,7-9H2,1-2H3 |
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InChI Key | AKXOIHNFHOEPHN-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 | |
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Substituents | - Aporphine
- Benzoquinoline
- Phenanthrene
- 2-naphthol
- Naphthalene
- Quinoline
- Tetrahydroisoquinoline
- Anisole
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Aralkylamine
- Benzenoid
- Tertiary amine
- Tertiary aliphatic amine
- Azacycle
- Ether
- Organoheterocyclic compound
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organopnictogen compound
- Organic oxygen compound
- Amine
- 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 | 195 - 196 °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 - Floribundine GC-MS (Non-derivatized) - 70eV, Positive | splash10-014r-0190000000-20bed70e959559c390af | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Floribundine GC-MS (1 TMS) - 70eV, Positive | splash10-000i-2069000000-51e328f34b3c0e3ddc18 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Floribundine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Floribundine 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 - Floribundine 10V, Positive-QTOF | splash10-001i-0090000000-3a504e770e4ea492389a | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Floribundine 20V, Positive-QTOF | splash10-001i-0090000000-a57a24d36b80b8a0c495 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Floribundine 40V, Positive-QTOF | splash10-000i-2490000000-c98c65d932127cd8c5b3 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Floribundine 10V, Negative-QTOF | splash10-001i-0090000000-f66a3af6dba71ee6c2f0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Floribundine 20V, Negative-QTOF | splash10-001i-0090000000-47e5b6f6b89143f4e7fd | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Floribundine 40V, Negative-QTOF | splash10-08gl-1090000000-4f8f5185a4034c2be047 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Floribundine 10V, Negative-QTOF | splash10-001i-0090000000-05f98fdd0e260ad54083 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Floribundine 20V, Negative-QTOF | splash10-001i-0090000000-72c6c81920a1897516b0 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Floribundine 40V, Negative-QTOF | splash10-0a4i-0090000000-6cc04a7036ccf3d01639 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Floribundine 10V, Positive-QTOF | splash10-001i-0090000000-c1fc6cb60e21aea0e16a | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Floribundine 20V, Positive-QTOF | splash10-001i-0090000000-793d4982152e5aba68b8 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Floribundine 40V, Positive-QTOF | splash10-0hgc-0390000000-c5e4165f365da7c522d2 | 2021-09-24 | Wishart Lab | View Spectrum |
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