Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 02:51:56 UTC |
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Update Date | 2022-03-07 02:56:55 UTC |
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HMDB ID | HMDB0041200 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Dehydroxymethylflazine |
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Description | Dehydroxymethylflazine belongs to the class of organic compounds known as harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole. Dehydroxymethylflazine is found, on average, in the highest concentration within blackcurrants (Ribes nigrum). Dehydroxymethylflazine has also been detected, but not quantified in, fruits. This could make dehydroxymethylflazine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Dehydroxymethylflazine. |
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Structure | OC(=O)C1=NC(C2=CC=CO2)=C2NC3=CC=CC=C3C2=C1 InChI=1S/C16H10N2O3/c19-16(20)12-8-10-9-4-1-2-5-11(9)17-14(10)15(18-12)13-6-3-7-21-13/h1-8,17H,(H,19,20) |
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Synonyms | Value | Source |
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1-(2-Furanyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid | HMDB | 1-(2-Furyl)-9H-pyrido(3,4-b)indole-3-carboxylic acid | HMDB | 1-(2-Furyl)pyrido(3,4-b)indole-3-carboxylic acid | HMDB | 1-(Furan-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate | Generator |
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Chemical Formula | C16H10N2O3 |
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Average Molecular Weight | 278.2622 |
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Monoisotopic Molecular Weight | 278.069142196 |
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IUPAC Name | 1-(furan-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylic acid |
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Traditional Name | 1-(furan-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylic acid |
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CAS Registry Number | 76135-36-9 |
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SMILES | OC(=O)C1=NC(C2=CC=CO2)=C2NC3=CC=CC=C3C2=C1 |
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InChI Identifier | InChI=1S/C16H10N2O3/c19-16(20)12-8-10-9-4-1-2-5-11(9)17-14(10)15(18-12)13-6-3-7-21-13/h1-8,17H,(H,19,20) |
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InChI Key | LTTIWDNLMMLJOI-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole. |
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Kingdom | Organic compounds |
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Super Class | Alkaloids and derivatives |
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Class | Harmala alkaloids |
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Sub Class | Not Available |
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Direct Parent | Harmala alkaloids |
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Alternative Parents | |
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Substituents | - Harman
- Beta-carboline
- Pyridoindole
- Indole
- Indole or derivatives
- Pyridine carboxylic acid
- Pyridine carboxylic acid or derivatives
- Pyridine
- Benzenoid
- Furan
- Heteroaromatic compound
- Pyrrole
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Azacycle
- Carboxylic acid
- Oxacycle
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen 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 | 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 | 2.77 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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Dehydroxymethylflazine,1TMS,isomer #1 | C[Si](C)(C)OC(=O)C1=CC2=C([NH]C3=CC=CC=C32)C(C2=CC=CO2)=N1 | 2959.1 | Semi standard non polar | 33892256 | Dehydroxymethylflazine,1TMS,isomer #2 | C[Si](C)(C)N1C2=CC=CC=C2C2=CC(C(=O)O)=NC(C3=CC=CO3)=C21 | 2881.4 | Semi standard non polar | 33892256 | Dehydroxymethylflazine,2TMS,isomer #1 | C[Si](C)(C)OC(=O)C1=CC2=C(C(C3=CC=CO3)=N1)N([Si](C)(C)C)C1=CC=CC=C21 | 2931.5 | Semi standard non polar | 33892256 | Dehydroxymethylflazine,2TMS,isomer #1 | C[Si](C)(C)OC(=O)C1=CC2=C(C(C3=CC=CO3)=N1)N([Si](C)(C)C)C1=CC=CC=C21 | 2781.7 | Standard non polar | 33892256 | Dehydroxymethylflazine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C([NH]C3=CC=CC=C32)C(C2=CC=CO2)=N1 | 3179.7 | Semi standard non polar | 33892256 | Dehydroxymethylflazine,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C2=CC=CC=C2C2=CC(C(=O)O)=NC(C3=CC=CO3)=C21 | 3115.7 | Semi standard non polar | 33892256 | Dehydroxymethylflazine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C(C3=CC=CO3)=N1)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21 | 3294.2 | Semi standard non polar | 33892256 | Dehydroxymethylflazine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C(C3=CC=CO3)=N1)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21 | 3109.1 | 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 - Dehydroxymethylflazine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0in9-1090000000-b8ac0b7cb73278776082 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dehydroxymethylflazine GC-MS (1 TMS) - 70eV, Positive | splash10-00di-9074000000-1d23a98378bf7f3d140c | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dehydroxymethylflazine 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 - Dehydroxymethylflazine 10V, Positive-QTOF | splash10-01t9-0090000000-7b485c676f0743e63e50 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dehydroxymethylflazine 20V, Positive-QTOF | splash10-03fr-0090000000-f66fa3c938036add9497 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dehydroxymethylflazine 40V, Positive-QTOF | splash10-0uyr-1190000000-ce52efd1d739765e5d50 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dehydroxymethylflazine 10V, Negative-QTOF | splash10-004i-0090000000-a175ebd335accba2b0a6 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dehydroxymethylflazine 20V, Negative-QTOF | splash10-0560-0090000000-1e69fe205a1f4ffb906a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dehydroxymethylflazine 40V, Negative-QTOF | splash10-0zgj-0090000000-19fdf8160961162351aa | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dehydroxymethylflazine 10V, Negative-QTOF | splash10-001i-0090000000-5d8c1b0e4e119c794cb8 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dehydroxymethylflazine 20V, Negative-QTOF | splash10-001i-0090000000-5d8c1b0e4e119c794cb8 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dehydroxymethylflazine 40V, Negative-QTOF | splash10-000x-6970000000-2ca9cf1f74528a218f4c | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dehydroxymethylflazine 10V, Positive-QTOF | splash10-004i-0090000000-878b730bb42bf868e998 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dehydroxymethylflazine 20V, Positive-QTOF | splash10-01t9-0090000000-cba2dc304071d202ee53 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dehydroxymethylflazine 40V, Positive-QTOF | splash10-01s9-0290000000-3b2cf0f1615ae313628c | 2021-09-25 | Wishart Lab | View Spectrum |
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