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 23:58:00 UTC |
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Update Date | 2023-02-21 17:26:41 UTC |
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HMDB ID | HMDB0038633 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (-)-3-Cyanomethyl-3-hydroxy-1H-indol-2(3H)-one |
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Description | (-)-3-Cyanomethyl-3-hydroxy-1H-indol-2(3H)-one belongs to the class of organic compounds known as indolines. Indolines are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole (-)-3-Cyanomethyl-3-hydroxy-1H-indol-2(3H)-one has been detected, but not quantified in, brassicas. This could make (-)-3-cyanomethyl-3-hydroxy-1H-indol-2(3H)-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (-)-3-Cyanomethyl-3-hydroxy-1H-indol-2(3H)-one. |
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Structure | OC1(CC#N)C(=O)NC2=C1C=CC=C2 InChI=1S/C10H8N2O2/c11-6-5-10(14)7-3-1-2-4-8(7)12-9(10)13/h1-4,14H,5H2,(H,12,13) |
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Synonyms | Not Available |
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Chemical Formula | C10H8N2O2 |
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Average Molecular Weight | 188.1827 |
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Monoisotopic Molecular Weight | 188.05857751 |
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IUPAC Name | 2-(3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl)acetonitrile |
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Traditional Name | 2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetonitrile |
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CAS Registry Number | 137761-24-1 |
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SMILES | OC1(CC#N)C(=O)NC2=C1C=CC=C2 |
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InChI Identifier | InChI=1S/C10H8N2O2/c11-6-5-10(14)7-3-1-2-4-8(7)12-9(10)13/h1-4,14H,5H2,(H,12,13) |
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InChI Key | IXOBWMNTICTXOJ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as indolines. Indolines are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole. |
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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 | Indolines |
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Direct Parent | Indolines |
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Alternative Parents | |
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Substituents | - Dihydroindole
- Benzenoid
- Tertiary alcohol
- Carboxamide group
- Lactam
- Secondary carboxylic acid amide
- Carboxylic acid derivative
- Carbonitrile
- Azacycle
- Nitrile
- Alcohol
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Carbonyl group
- 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 | 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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(-)-3-Cyanomethyl-3-hydroxy-1H-indol-2(3H)-one,1TMS,isomer #1 | C[Si](C)(C)OC1(CC#N)C(=O)NC2=CC=CC=C21 | 1938.2 | Semi standard non polar | 33892256 | (-)-3-Cyanomethyl-3-hydroxy-1H-indol-2(3H)-one,1TMS,isomer #2 | C[Si](C)(C)N1C(=O)C(O)(CC#N)C2=CC=CC=C21 | 1823.4 | Semi standard non polar | 33892256 | (-)-3-Cyanomethyl-3-hydroxy-1H-indol-2(3H)-one,2TMS,isomer #1 | C[Si](C)(C)OC1(CC#N)C(=O)N([Si](C)(C)C)C2=CC=CC=C21 | 1859.0 | Semi standard non polar | 33892256 | (-)-3-Cyanomethyl-3-hydroxy-1H-indol-2(3H)-one,2TMS,isomer #1 | C[Si](C)(C)OC1(CC#N)C(=O)N([Si](C)(C)C)C2=CC=CC=C21 | 1933.5 | Standard non polar | 33892256 | (-)-3-Cyanomethyl-3-hydroxy-1H-indol-2(3H)-one,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1(CC#N)C(=O)NC2=CC=CC=C21 | 2152.5 | Semi standard non polar | 33892256 | (-)-3-Cyanomethyl-3-hydroxy-1H-indol-2(3H)-one,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C(=O)C(O)(CC#N)C2=CC=CC=C21 | 2055.9 | Semi standard non polar | 33892256 | (-)-3-Cyanomethyl-3-hydroxy-1H-indol-2(3H)-one,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1(CC#N)C(=O)N([Si](C)(C)C(C)(C)C)C2=CC=CC=C21 | 2320.9 | Semi standard non polar | 33892256 | (-)-3-Cyanomethyl-3-hydroxy-1H-indol-2(3H)-one,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1(CC#N)C(=O)N([Si](C)(C)C(C)(C)C)C2=CC=CC=C21 | 2398.8 | 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 - (-)-3-Cyanomethyl-3-hydroxy-1H-indol-2(3H)-one GC-MS (Non-derivatized) - 70eV, Positive | splash10-00dm-1900000000-1cd756668eff04515e9e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (-)-3-Cyanomethyl-3-hydroxy-1H-indol-2(3H)-one GC-MS (1 TMS) - 70eV, Positive | splash10-00di-7790000000-f15719a571f7959d62ce | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (-)-3-Cyanomethyl-3-hydroxy-1H-indol-2(3H)-one GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (-)-3-Cyanomethyl-3-hydroxy-1H-indol-2(3H)-one 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 - (-)-3-Cyanomethyl-3-hydroxy-1H-indol-2(3H)-one 10V, Negative-QTOF | splash10-000i-0900000000-57e8015cd86712eede83 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-3-Cyanomethyl-3-hydroxy-1H-indol-2(3H)-one 20V, Negative-QTOF | splash10-000i-2900000000-6855cc5f39e233597266 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-3-Cyanomethyl-3-hydroxy-1H-indol-2(3H)-one 40V, Negative-QTOF | splash10-014l-7900000000-dc8876fbba413ffba18c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-3-Cyanomethyl-3-hydroxy-1H-indol-2(3H)-one 10V, Negative-QTOF | splash10-000i-0900000000-ad81b5c6ea0df561e91d | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-3-Cyanomethyl-3-hydroxy-1H-indol-2(3H)-one 20V, Negative-QTOF | splash10-0002-1900000000-fc46deec49cd1a5c3994 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-3-Cyanomethyl-3-hydroxy-1H-indol-2(3H)-one 40V, Negative-QTOF | splash10-00kf-9300000000-7b49d2cd33c40dea6589 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-3-Cyanomethyl-3-hydroxy-1H-indol-2(3H)-one 10V, Positive-QTOF | splash10-000i-0900000000-e4f9845c617470b83113 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-3-Cyanomethyl-3-hydroxy-1H-indol-2(3H)-one 20V, Positive-QTOF | splash10-00di-0900000000-8456e8f24b07732ac450 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-3-Cyanomethyl-3-hydroxy-1H-indol-2(3H)-one 40V, Positive-QTOF | splash10-00dl-7900000000-02ca0348c558c5216dbe | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-3-Cyanomethyl-3-hydroxy-1H-indol-2(3H)-one 10V, Positive-QTOF | splash10-000i-0900000000-d02a7d805a6c3bc359b3 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-3-Cyanomethyl-3-hydroxy-1H-indol-2(3H)-one 20V, Positive-QTOF | splash10-007c-1900000000-3028bce08a506f21498c | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-3-Cyanomethyl-3-hydroxy-1H-indol-2(3H)-one 40V, Positive-QTOF | splash10-00r6-9600000000-8904650662323de40924 | 2021-09-25 | 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) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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