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 00:09:10 UTC |
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Update Date | 2021-09-14 15:45:29 UTC |
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HMDB ID | HMDB0012883 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Adrenochrome o-semiquinone |
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Description | Adrenochrome o-semiquinone belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. Based on a literature review a significant number of articles have been published on Adrenochrome o-semiquinone. |
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Structure | CN1CC(O)C2=C1C=C(O)C([O])=C2 InChI=1S/C9H10NO3/c1-10-4-9(13)5-2-7(11)8(12)3-6(5)10/h2-3,9,12-13H,4H2,1H3 |
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Synonyms | |
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Chemical Formula | C9H10NO3 |
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Average Molecular Weight | 180.1806 |
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Monoisotopic Molecular Weight | 180.066068191 |
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IUPAC Name | (3,6-dihydroxy-1-methyl-2,3-dihydro-1H-indol-5-yl)oxidanyl |
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Traditional Name | 3,6-dihydroxy-1-methyl-2,3-dihydroindol-5-yloxidanyl |
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CAS Registry Number | Not Available |
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SMILES | CN1CC(O)C2=C1C=C(O)C([O])=C2 |
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InChI Identifier | InChI=1S/C9H10NO3/c1-10-4-9(13)5-2-7(11)8(12)3-6(5)10/h2-3,9,12-13H,4H2,1H3 |
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InChI Key | YNKQTALYBHMWCC-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. |
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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 | Not Available |
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Direct Parent | Indoles and derivatives |
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Alternative Parents | |
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Substituents | - Indole or derivatives
- Tertiary aliphatic/aromatic amine
- Dialkylarylamine
- 1-hydroxy-2-unsubstituted benzenoid
- Aralkylamine
- Benzenoid
- 1,2-aminoalcohol
- Secondary alcohol
- Tertiary amine
- Azacycle
- Amine
- Organic oxygen compound
- Alcohol
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- 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 | 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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Adrenochrome o-semiquinone,1TMS,isomer #1 | CN1CC(O[Si](C)(C)C)C2=CC([O])=C(O)C=C21 | 1887.7 | Semi standard non polar | 33892256 | Adrenochrome o-semiquinone,1TMS,isomer #2 | CN1CC(O)C2=CC([O])=C(O[Si](C)(C)C)C=C21 | 1890.4 | Semi standard non polar | 33892256 | Adrenochrome o-semiquinone,2TMS,isomer #1 | CN1CC(O[Si](C)(C)C)C2=CC([O])=C(O[Si](C)(C)C)C=C21 | 1913.8 | Semi standard non polar | 33892256 | Adrenochrome o-semiquinone,1TBDMS,isomer #1 | CN1CC(O[Si](C)(C)C(C)(C)C)C2=CC([O])=C(O)C=C21 | 2162.8 | Semi standard non polar | 33892256 | Adrenochrome o-semiquinone,1TBDMS,isomer #2 | CN1CC(O)C2=CC([O])=C(O[Si](C)(C)C(C)(C)C)C=C21 | 2160.2 | Semi standard non polar | 33892256 | Adrenochrome o-semiquinone,2TBDMS,isomer #1 | CN1CC(O[Si](C)(C)C(C)(C)C)C2=CC([O])=C(O[Si](C)(C)C(C)(C)C)C=C21 | 2413.6 | Semi 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 - Adrenochrome o-semiquinone GC-MS (Non-derivatized) - 70eV, Positive | splash10-0zg3-5900000000-6b1e67862de7cc09ea82 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Adrenochrome o-semiquinone GC-MS (2 TMS) - 70eV, Positive | splash10-03xu-6690000000-98024984cb322ffebdee | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Adrenochrome o-semiquinone GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Adrenochrome 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 - Adrenochrome o-semiquinone 10V, Positive-QTOF | splash10-03di-0900000000-1ec6adce96507f4fdbbd | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Adrenochrome o-semiquinone 20V, Positive-QTOF | splash10-03di-0900000000-a5918be2ed0fc29e99dc | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Adrenochrome o-semiquinone 40V, Positive-QTOF | splash10-007t-0900000000-59212910425c701fcacc | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Adrenochrome o-semiquinone 10V, Negative-QTOF | splash10-03di-0900000000-e7a61b498c894247b9c2 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Adrenochrome o-semiquinone 20V, Negative-QTOF | splash10-03di-0900000000-e7a61b498c894247b9c2 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Adrenochrome o-semiquinone 40V, Negative-QTOF | splash10-023a-0900000000-f9955b9b285b9bcda712 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Adrenochrome o-semiquinone 10V, Positive-QTOF | splash10-03di-0900000000-2a99e149c8734fadf763 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Adrenochrome o-semiquinone 20V, Positive-QTOF | splash10-03di-0900000000-24abf8e9b7c6673f8997 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Adrenochrome o-semiquinone 40V, Positive-QTOF | splash10-052f-3900000000-751f944c7845a25d4834 | 2021-09-25 | 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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