Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2009-07-25 00:10:05 UTC |
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Update Date | 2021-09-14 15:47:38 UTC |
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HMDB ID | HMDB0012931 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Dopachrome o-semiquinone |
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Description | Dopachrome o-semiquinone belongs to the class of organic compounds known as indolecarboxylic acids. Indolecarboxylic acids are compounds containing a carboxylic acid group linked to an indole. Based on a literature review very few articles have been published on Dopachrome o-semiquinone. |
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Structure | [O]C1=C(O)C=C2N[C@H](CC2=C1)C(O)=O InChI=1S/C9H8NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10,12H,1H2,(H,13,14)/t6-/m1/s1 |
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Synonyms | Value | Source |
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DCSQ | HMDB | Leukodopachrome O-semiquinone radical | HMDB |
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Chemical Formula | C9H8NO4 |
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Average Molecular Weight | 194.1641 |
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Monoisotopic Molecular Weight | 194.045332749 |
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IUPAC Name | [(2R)-2-carboxy-6-hydroxy-2,3-dihydro-1H-indol-5-yl]oxidanyl |
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Traditional Name | (2R)-2-carboxy-6-hydroxy-2,3-dihydro-1H-indol-5-yloxidanyl |
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CAS Registry Number | 1246035-97-1 |
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SMILES | [O]C1=C(O)C=C2N[C@H](CC2=C1)C(O)=O |
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InChI Identifier | InChI=1S/C9H8NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10,12H,1H2,(H,13,14)/t6-/m1/s1 |
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InChI Key | YHAPBGUGQAHLME-ZCFIWIBFSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as indolecarboxylic acids. Indolecarboxylic acids are compounds containing a carboxylic acid group linked to an indole. |
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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 | Indolecarboxylic acids and derivatives |
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Direct Parent | Indolecarboxylic acids |
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Alternative Parents | |
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Substituents | - Indolecarboxylic acid
- Alpha-amino acid
- Alpha-amino acid or derivatives
- D-alpha-amino acid
- Dihydroindole
- 1-hydroxy-2-unsubstituted benzenoid
- Secondary aliphatic/aromatic amine
- Aralkylamine
- Benzenoid
- Amino acid or derivatives
- Amino acid
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Azacycle
- Secondary amine
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organic nitrogen compound
- Carbonyl group
- Amine
- Organonitrogen compound
- Organooxygen compound
- Organopnictogen 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 | Solid |
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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 SectionsPredicted Kovats Retention IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Dopachrome o-semiquinone,1TMS,isomer #1 | C[Si](C)(C)OC1=CC2=C(C=C1[O])C[C@H](C(=O)O)N2 | 2140.9 | Semi standard non polar | 33892256 | Dopachrome o-semiquinone,1TMS,isomer #2 | C[Si](C)(C)OC(=O)[C@H]1CC2=CC([O])=C(O)C=C2N1 | 2063.3 | Semi standard non polar | 33892256 | Dopachrome o-semiquinone,1TMS,isomer #3 | C[Si](C)(C)N1C2=CC(O)=C([O])C=C2C[C@@H]1C(=O)O | 2095.6 | Semi standard non polar | 33892256 | Dopachrome o-semiquinone,2TMS,isomer #1 | C[Si](C)(C)OC(=O)[C@H]1CC2=CC([O])=C(O[Si](C)(C)C)C=C2N1 | 2109.7 | Semi standard non polar | 33892256 | Dopachrome o-semiquinone,2TMS,isomer #2 | C[Si](C)(C)OC1=CC2=C(C=C1[O])C[C@H](C(=O)O)N2[Si](C)(C)C | 2098.2 | Semi standard non polar | 33892256 | Dopachrome o-semiquinone,2TMS,isomer #3 | C[Si](C)(C)OC(=O)[C@H]1CC2=CC([O])=C(O)C=C2N1[Si](C)(C)C | 2078.4 | Semi standard non polar | 33892256 | Dopachrome o-semiquinone,3TMS,isomer #1 | C[Si](C)(C)OC(=O)[C@H]1CC2=CC([O])=C(O[Si](C)(C)C)C=C2N1[Si](C)(C)C | 2108.8 | Semi standard non polar | 33892256 | Dopachrome o-semiquinone,3TMS,isomer #1 | C[Si](C)(C)OC(=O)[C@H]1CC2=CC([O])=C(O[Si](C)(C)C)C=C2N1[Si](C)(C)C | 2102.3 | Standard non polar | 33892256 | Dopachrome o-semiquinone,3TMS,isomer #1 | C[Si](C)(C)OC(=O)[C@H]1CC2=CC([O])=C(O[Si](C)(C)C)C=C2N1[Si](C)(C)C | 2252.0 | Standard polar | 33892256 | Dopachrome o-semiquinone,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1[O])C[C@H](C(=O)O)N2 | 2401.5 | Semi standard non polar | 33892256 | Dopachrome o-semiquinone,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1CC2=CC([O])=C(O)C=C2N1 | 2353.2 | Semi standard non polar | 33892256 | Dopachrome o-semiquinone,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N1C2=CC(O)=C([O])C=C2C[C@@H]1C(=O)O | 2382.9 | Semi standard non polar | 33892256 | Dopachrome o-semiquinone,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1CC2=CC([O])=C(O[Si](C)(C)C(C)(C)C)C=C2N1 | 2587.7 | Semi standard non polar | 33892256 | Dopachrome o-semiquinone,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1[O])C[C@H](C(=O)O)N2[Si](C)(C)C(C)(C)C | 2655.6 | Semi standard non polar | 33892256 | Dopachrome o-semiquinone,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1CC2=CC([O])=C(O)C=C2N1[Si](C)(C)C(C)(C)C | 2570.9 | Semi standard non polar | 33892256 | Dopachrome o-semiquinone,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1CC2=CC([O])=C(O[Si](C)(C)C(C)(C)C)C=C2N1[Si](C)(C)C(C)(C)C | 2805.7 | Semi standard non polar | 33892256 | Dopachrome o-semiquinone,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1CC2=CC([O])=C(O[Si](C)(C)C(C)(C)C)C=C2N1[Si](C)(C)C(C)(C)C | 2763.2 | Standard non polar | 33892256 | Dopachrome o-semiquinone,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1CC2=CC([O])=C(O[Si](C)(C)C(C)(C)C)C=C2N1[Si](C)(C)C(C)(C)C | 2622.4 | 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 - Dopachrome o-semiquinone GC-MS (Non-derivatized) - 70eV, Positive | splash10-0fk9-0900000000-14161f2f212d7f618988 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dopachrome o-semiquinone GC-MS (2 TMS) - 70eV, Positive | splash10-00r6-9862000000-48bde12fcf4b33d59d79 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dopachrome o-semiquinone 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 - Dopachrome o-semiquinone 10V, Positive-QTOF | splash10-002b-0900000000-b20012b2274681d12add | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dopachrome o-semiquinone 20V, Positive-QTOF | splash10-00dj-0900000000-c837b0952c9118b19617 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dopachrome o-semiquinone 40V, Positive-QTOF | splash10-00dj-3900000000-c08c219ad8015ee050bd | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dopachrome o-semiquinone 10V, Positive-QTOF | splash10-0002-0900000000-d95cfc7e3a54a6f9a4a6 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dopachrome o-semiquinone 20V, Positive-QTOF | splash10-0udi-0900000000-21cbd7b3c97ef0183c57 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dopachrome o-semiquinone 40V, Positive-QTOF | splash10-001l-4900000000-c16a28629a2b109bcf85 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dopachrome o-semiquinone 10V, Negative-QTOF | splash10-0002-0900000000-17f8e7f25df3a1f125cb | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dopachrome o-semiquinone 20V, Negative-QTOF | splash10-0002-0900000000-436b7bee27cb61484cd8 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dopachrome o-semiquinone 40V, Negative-QTOF | splash10-00dj-1900000000-a8a00903984a194ba494 | 2021-09-22 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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 | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
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