Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2020-06-04 21:04:05 UTC |
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Update Date | 2022-09-22 18:34:33 UTC |
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HMDB ID | HMDB0240659 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 7-Hydroxyindole sulfate |
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Description | 7-Hydroxyindole sulfate belongs to the class of organic compounds known as arylsulfates. These are organic compounds containing a sulfate group that carries an aryl group through an ether group. Based on a literature review a small amount of articles have been published on 7-Hydroxyindole sulfate. |
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Structure | OS(=O)(=O)OC1=CC=CC2=C1NC=C2 InChI=1S/C8H7NO4S/c10-14(11,12)13-7-3-1-2-6-4-5-9-8(6)7/h1-5,9H,(H,10,11,12) |
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Synonyms | Value | Source |
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7-Hydroxyindole sulfuric acid | Generator | 7-Hydroxyindole sulphate | Generator | 7-Hydroxyindole sulphuric acid | Generator | 7-Hydroxyindolesulfate | HMDB | 7-Hydroxyindolesulphate | HMDB | 7-Hydroxyindole sulfate | HMDB |
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Chemical Formula | C8H7NO4S |
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Average Molecular Weight | 213.21 |
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Monoisotopic Molecular Weight | 213.009578883 |
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IUPAC Name | (1H-indol-7-yl)oxidanesulfonic acid |
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Traditional Name | 1H-indol-7-yloxidanesulfonic acid |
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CAS Registry Number | Not Available |
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SMILES | OS(=O)(=O)OC1=CC=CC2=C1NC=C2 |
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InChI Identifier | InChI=1S/C8H7NO4S/c10-14(11,12)13-7-3-1-2-6-4-5-9-8(6)7/h1-5,9H,(H,10,11,12) |
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InChI Key | YBMPUGDWCSVZRS-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as arylsulfates. These are organic compounds containing a sulfate group that carries an aryl group through an ether group. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Organic sulfuric acids and derivatives |
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Sub Class | Arylsulfates |
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Direct Parent | Arylsulfates |
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Alternative Parents | |
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Substituents | - Arylsulfate
- Indole or derivatives
- Indole
- Benzenoid
- Sulfuric acid ester
- Sulfate-ester
- Sulfuric acid monoester
- Heteroaromatic compound
- Pyrrole
- Azacycle
- Organoheterocyclic compound
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- 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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Not Available | Not Available |
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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 | 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 SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 137.251 | 30932474 | DeepCCS | [M-H]- | 134.856 | 30932474 | DeepCCS | [M-2H]- | 169.051 | 30932474 | DeepCCS | [M+Na]+ | 143.648 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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7-Hydroxyindole sulfate,1TMS,isomer #1 | C[Si](C)(C)OS(=O)(=O)OC1=CC=CC2=C1[NH]C=C2 | 2002.2 | Semi standard non polar | 33892256 | 7-Hydroxyindole sulfate,1TMS,isomer #1 | C[Si](C)(C)OS(=O)(=O)OC1=CC=CC2=C1[NH]C=C2 | 1960.0 | Standard non polar | 33892256 | 7-Hydroxyindole sulfate,1TMS,isomer #1 | C[Si](C)(C)OS(=O)(=O)OC1=CC=CC2=C1[NH]C=C2 | 2997.6 | Standard polar | 33892256 | 7-Hydroxyindole sulfate,1TMS,isomer #2 | C[Si](C)(C)N1C=CC2=CC=CC(OS(=O)(=O)O)=C21 | 2040.3 | Semi standard non polar | 33892256 | 7-Hydroxyindole sulfate,1TMS,isomer #2 | C[Si](C)(C)N1C=CC2=CC=CC(OS(=O)(=O)O)=C21 | 2094.8 | Standard non polar | 33892256 | 7-Hydroxyindole sulfate,1TMS,isomer #2 | C[Si](C)(C)N1C=CC2=CC=CC(OS(=O)(=O)O)=C21 | 3080.4 | Standard polar | 33892256 | 7-Hydroxyindole sulfate,2TMS,isomer #1 | C[Si](C)(C)OS(=O)(=O)OC1=CC=CC2=C1N([Si](C)(C)C)C=C2 | 2086.0 | Semi standard non polar | 33892256 | 7-Hydroxyindole sulfate,2TMS,isomer #1 | C[Si](C)(C)OS(=O)(=O)OC1=CC=CC2=C1N([Si](C)(C)C)C=C2 | 2146.4 | Standard non polar | 33892256 | 7-Hydroxyindole sulfate,2TMS,isomer #1 | C[Si](C)(C)OS(=O)(=O)OC1=CC=CC2=C1N([Si](C)(C)C)C=C2 | 2723.5 | Standard polar | 33892256 | 7-Hydroxyindole sulfate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=CC2=C1[NH]C=C2 | 2268.6 | Semi standard non polar | 33892256 | 7-Hydroxyindole sulfate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=CC2=C1[NH]C=C2 | 2214.7 | Standard non polar | 33892256 | 7-Hydroxyindole sulfate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=CC2=C1[NH]C=C2 | 3017.3 | Standard polar | 33892256 | 7-Hydroxyindole sulfate,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C=CC2=CC=CC(OS(=O)(=O)O)=C21 | 2328.2 | Semi standard non polar | 33892256 | 7-Hydroxyindole sulfate,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C=CC2=CC=CC(OS(=O)(=O)O)=C21 | 2294.4 | Standard non polar | 33892256 | 7-Hydroxyindole sulfate,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C=CC2=CC=CC(OS(=O)(=O)O)=C21 | 3114.0 | Standard polar | 33892256 | 7-Hydroxyindole sulfate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=CC2=C1N([Si](C)(C)C(C)(C)C)C=C2 | 2553.3 | Semi standard non polar | 33892256 | 7-Hydroxyindole sulfate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=CC2=C1N([Si](C)(C)C(C)(C)C)C=C2 | 2618.1 | Standard non polar | 33892256 | 7-Hydroxyindole sulfate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=CC2=C1N([Si](C)(C)C(C)(C)C)C=C2 | 2811.3 | Standard 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 - 7-Hydroxyindole sulfate 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 - 7-Hydroxyindole sulfate 10V, Positive-QTOF | splash10-03di-0190000000-77e4e3ba48de3704e837 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxyindole sulfate 20V, Positive-QTOF | splash10-001i-0900000000-634b762cd97022720de7 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxyindole sulfate 40V, Positive-QTOF | splash10-014l-5900000000-cd69289d0551248cb6a1 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxyindole sulfate 10V, Negative-QTOF | splash10-03di-0090000000-3a8a118c655a8921de90 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxyindole sulfate 20V, Negative-QTOF | splash10-03di-0090000000-57946a019803e1535cc3 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxyindole sulfate 40V, Negative-QTOF | splash10-000x-9300000000-d43c283446221ce38f30 | 2021-09-24 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
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