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 19:51:07 UTC |
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Update Date | 2022-03-07 02:54:16 UTC |
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HMDB ID | HMDB0034923 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Lettowianthine |
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Description | Lettowianthine, also known as annobraine, 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. Lettowianthine is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, lettowianthine has been detected, but not quantified in, alcoholic beverages and fruits. This could make lettowianthine a potential biomarker for the consumption of these foods. |
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Structure | O=C1N2CCC3=CC4=C(OCO4)C4=C3C2=C(C1=O)C1=CC=CC=C41 InChI=1S/C19H11NO4/c21-17-15-11-4-2-1-3-10(11)14-13-9(7-12-18(14)24-8-23-12)5-6-20(16(13)15)19(17)22/h1-4,7H,5-6,8H2 |
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Synonyms | Value | Source |
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Annobraine | HMDB | Lettowianthine | MeSH |
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Chemical Formula | C19H11NO4 |
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Average Molecular Weight | 317.2949 |
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Monoisotopic Molecular Weight | 317.068807845 |
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IUPAC Name | 3,5-dioxa-11-azahexacyclo[9.9.2.0²,⁶.0⁸,²¹.0¹⁴,²².0¹⁵,²⁰]docosa-1(21),2(6),7,14(22),15,17,19-heptaene-12,13-dione |
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Traditional Name | 3,5-dioxa-11-azahexacyclo[9.9.2.0²,⁶.0⁸,²¹.0¹⁴,²².0¹⁵,²⁰]docosa-1(21),2(6),7,14(22),15,17,19-heptaene-12,13-dione |
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CAS Registry Number | Not Available |
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SMILES | O=C1N2CCC3=CC4=C(OCO4)C4=C3C2=C(C1=O)C1=CC=CC=C41 |
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InChI Identifier | InChI=1S/C19H11NO4/c21-17-15-11-4-2-1-3-10(11)14-13-9(7-12-18(14)24-8-23-12)5-6-20(16(13)15)19(17)22/h1-4,7H,5-6,8H2 |
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InChI Key | FMLHJJVSHOCVAU-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
- Naphthalene
- Quinoline
- Benzodioxole
- Indole or derivatives
- Aryl ketone
- Benzenoid
- Vinylogous amide
- Tertiary carboxylic acid amide
- Carboxamide group
- Ketone
- Lactam
- Acetal
- Carboxylic acid derivative
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organic nitrogen compound
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- Organopnictogen compound
- Organonitrogen compound
- Organooxygen 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 | |
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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 | 314 - 317 °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 IndicesUnderivatized |
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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 - Lettowianthine GC-MS (Non-derivatized) - 70eV, Positive | splash10-000i-0092000000-9e89e9fe7d52ccf28ba9 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Lettowianthine 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 - Lettowianthine 10V, Positive-QTOF | splash10-014i-0019000000-95327c7827d0194b8995 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lettowianthine 20V, Positive-QTOF | splash10-014i-0029000000-6d71d316f416721f4ece | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lettowianthine 40V, Positive-QTOF | splash10-0310-0090000000-3c98d1efe4b186c050af | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lettowianthine 10V, Negative-QTOF | splash10-014i-0009000000-8d463ca6bf3eeb8115dd | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lettowianthine 20V, Negative-QTOF | splash10-02t9-0096000000-a84d45628a8f2ec4689e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lettowianthine 40V, Negative-QTOF | splash10-08g0-0090000000-88db4609af2a4d78ab7c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lettowianthine 10V, Negative-QTOF | splash10-014i-0009000000-cdb697e9f2878552c94c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lettowianthine 20V, Negative-QTOF | splash10-014i-0009000000-0c180e871813a2016735 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lettowianthine 40V, Negative-QTOF | splash10-0wmr-0098000000-ef5fa2a1d42687d1bc6e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lettowianthine 10V, Positive-QTOF | splash10-014i-0009000000-7a22534e87f602b14ab3 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lettowianthine 20V, Positive-QTOF | splash10-014i-0009000000-7a22534e87f602b14ab3 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lettowianthine 40V, Positive-QTOF | splash10-02tc-0094000000-63db42333d87563cf792 | 2021-09-23 | Wishart Lab | View Spectrum |
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