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 18:23:15 UTC |
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Update Date | 2022-03-07 02:53:48 UTC |
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HMDB ID | HMDB0033637 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Fistulosin |
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Description | Fistulosin belongs to the class of organic compounds known as hydroxyindoles. These are organic compounds containing an indole moiety that carries a hydroxyl group. Fistulosin has been detected, but not quantified in, several different foods, such as red onion, garden onion (var.), welsh onions (Allium fistulosum), green onion, and onion-family vegetables. This could make fistulosin a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Fistulosin. |
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Structure | CCCCCCCCCCCCCCCCCCC1=C(O)C2=CC=CC=C2N1 InChI=1S/C26H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-25-26(28)23-20-18-19-21-24(23)27-25/h18-21,27-28H,2-17,22H2,1H3 |
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Synonyms | Value | Source |
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1,2-dihydro-2-Octadecyl-3H-indol-3-one | HMDB | 2-Octadecyl-1H-indol-3-ol | HMDB | Fistulosin | MeSH |
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Chemical Formula | C26H43NO |
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Average Molecular Weight | 385.6257 |
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Monoisotopic Molecular Weight | 385.334465003 |
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IUPAC Name | 2-octadecyl-1H-indol-3-ol |
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Traditional Name | 2-octadecyl-1H-indol-3-ol |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCCCCCCCCCCCCC1=C(O)C2=CC=CC=C2N1 |
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InChI Identifier | InChI=1S/C26H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-25-26(28)23-20-18-19-21-24(23)27-25/h18-21,27-28H,2-17,22H2,1H3 |
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InChI Key | AYPYUZXAFNVUEC-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as hydroxyindoles. These are organic compounds containing an indole moiety that carries a hydroxyl group. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Indoles and derivatives |
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Sub Class | Hydroxyindoles |
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Direct Parent | Hydroxyindoles |
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Alternative Parents | |
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Substituents | - Hydroxyindole
- Indole
- Benzenoid
- Substituted pyrrole
- Heteroaromatic compound
- Pyrrole
- Azacycle
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen 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 | 80 - 83 °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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Fistulosin,1TMS,isomer #1 | CCCCCCCCCCCCCCCCCCC1=C(O[Si](C)(C)C)C2=CC=CC=C2[NH]1 | 3228.4 | Semi standard non polar | 33892256 | Fistulosin,1TMS,isomer #2 | CCCCCCCCCCCCCCCCCCC1=C(O)C2=CC=CC=C2N1[Si](C)(C)C | 3406.7 | Semi standard non polar | 33892256 | Fistulosin,2TMS,isomer #1 | CCCCCCCCCCCCCCCCCCC1=C(O[Si](C)(C)C)C2=CC=CC=C2N1[Si](C)(C)C | 3372.5 | Semi standard non polar | 33892256 | Fistulosin,2TMS,isomer #1 | CCCCCCCCCCCCCCCCCCC1=C(O[Si](C)(C)C)C2=CC=CC=C2N1[Si](C)(C)C | 3144.1 | Standard non polar | 33892256 | Fistulosin,1TBDMS,isomer #1 | CCCCCCCCCCCCCCCCCCC1=C(O[Si](C)(C)C(C)(C)C)C2=CC=CC=C2[NH]1 | 3441.3 | Semi standard non polar | 33892256 | Fistulosin,1TBDMS,isomer #2 | CCCCCCCCCCCCCCCCCCC1=C(O)C2=CC=CC=C2N1[Si](C)(C)C(C)(C)C | 3583.6 | Semi standard non polar | 33892256 | Fistulosin,2TBDMS,isomer #1 | CCCCCCCCCCCCCCCCCCC1=C(O[Si](C)(C)C(C)(C)C)C2=CC=CC=C2N1[Si](C)(C)C(C)(C)C | 3716.2 | Semi standard non polar | 33892256 | Fistulosin,2TBDMS,isomer #1 | CCCCCCCCCCCCCCCCCCC1=C(O[Si](C)(C)C(C)(C)C)C2=CC=CC=C2N1[Si](C)(C)C(C)(C)C | 3403.7 | 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 - Fistulosin GC-MS (Non-derivatized) - 70eV, Positive | splash10-06r5-5962000000-80e0b0bcaba27a53158f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Fistulosin GC-MS (1 TMS) - 70eV, Positive | splash10-0006-9663400000-c728c5c6f4aaea2ea8cd | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Fistulosin GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Fistulosin 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 - Fistulosin 10V, Positive-QTOF | splash10-000i-0019000000-12ab4291449e7ad30dfe | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fistulosin 20V, Positive-QTOF | splash10-000i-4898000000-a42c3d33b514ea78d541 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fistulosin 40V, Positive-QTOF | splash10-052o-9852000000-44106a70abca0c41b12b | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fistulosin 10V, Negative-QTOF | splash10-001i-0009000000-0a0a4c6773c5b32cee6c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fistulosin 20V, Negative-QTOF | splash10-001i-0209000000-9ecfca521f691ef00792 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fistulosin 40V, Negative-QTOF | splash10-001i-4901000000-acdfe0a2120c965568ad | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fistulosin 10V, Negative-QTOF | splash10-001i-0009000000-3a23c683a43a5b72c4bd | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fistulosin 20V, Negative-QTOF | splash10-001i-0209000000-b62a6447d3107af24fc5 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fistulosin 40V, Negative-QTOF | splash10-001l-2925000000-57a304b5e126024f5996 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fistulosin 10V, Positive-QTOF | splash10-000i-0009000000-fdfd5e67aa5d60f2641f | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fistulosin 20V, Positive-QTOF | splash10-0019-4629000000-d31727eed46ccd27f90d | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fistulosin 40V, Positive-QTOF | splash10-055f-9301000000-d71945cdec06c28622ab | 2021-09-25 | Wishart Lab | View Spectrum |
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