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 20:47:01 UTC |
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Update Date | 2023-02-21 17:24:54 UTC |
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HMDB ID | HMDB0035762 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3-(Dimethylaminomethyl)indole |
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Description | 3-(Dimethylaminomethyl)indole, also known as donaxin or (1H-indol-3-ylmethyl)dimethylamine, belongs to the class of organic compounds known as 3-alkylindoles. 3-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. An aminoalkylindole that is indole carrying a dimethylaminomethyl substituent at postion 3. 3-(Dimethylaminomethyl)indole has been detected, but not quantified, in several different foods, such as barley, brassicas, cereals and cereal products, common wheats, and lupines. This could make 3-(dimethylaminomethyl)indole a potential biomarker for the consumption of these foods. |
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Structure | InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3 |
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Synonyms | Value | Source |
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(1H-indol-3-Ylmethyl)dimethylamine | ChEBI | 3-(N,N-Dimethylaminomethyl)indole | ChEBI | 3-[(Dimethylamino)methyl]indole | ChEBI | beta-Dimethylaminomethylindole | ChEBI | Donaxin | ChEBI | Donaxine | ChEBI | Gramin | ChEBI | indol-3-Ylmethyldimethylamine | ChEBI | N,N-Dimethyl-1H-indole-3-methanamine | ChEBI | (1H-indol-3-yl)-N,N-Dimethylmethanamine | Kegg | b-Dimethylaminomethylindole | Generator | Β-dimethylaminomethylindole | Generator | (1H-indol-3-Ylmethyl)-dimethyl-amine | HMDB | (indol-3-Ylmethyl)dimethylamine | HMDB | 1-(1H-indol-3-yl)-N,N-Dimethylmethanamine | HMDB | 1H-indol-3-yl-N,N-Dimethylmethanamine | HMDB | 3-((dimethylamino)Methyl)-indole | HMDB | 3-Dimethylaminomethylindol (gramin) | HMDB | 3-[(dimethylamino)Methyl]-indole | HMDB | b-(Dimethylaminomethyl)indole | HMDB | beta -Dimethylaminomethylindole | HMDB | Doranine | HMDB | Indolalkylamine der. | HMDB | N,N-Dimethyl-1H-indole-3-methanamine, 9ci | HMDB | N,N-Dimethyl-1H-indole-3-methylamine | HMDB | 3-(Dimethylaminomethyl)indole | ChEBI |
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Chemical Formula | C11H14N2 |
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Average Molecular Weight | 174.2423 |
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Monoisotopic Molecular Weight | 174.115698458 |
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IUPAC Name | [(1H-indol-3-yl)methyl]dimethylamine |
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Traditional Name | gramin |
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CAS Registry Number | 87-52-5 |
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SMILES | CN(C)CC1=CNC2=CC=CC=C12 |
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InChI Identifier | InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3 |
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InChI Key | OCDGBSUVYYVKQZ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. |
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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 | Indoles |
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Direct Parent | 3-alkylindoles |
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Alternative Parents | |
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Substituents | - 3-alkylindole
- Aralkylamine
- Benzenoid
- Substituted pyrrole
- Heteroaromatic compound
- Pyrrole
- Tertiary aliphatic amine
- Tertiary amine
- Azacycle
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Amine
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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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 | |
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Experimental Chromatographic Properties | Experimental Collision Cross Sections |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatized |
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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-(Dimethylaminomethyl)indole GC-MS (Non-derivatized) - 70eV, Positive | splash10-053r-2900000000-e16912ed7a8b64df55c8 | 2017-07-27 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-(Dimethylaminomethyl)indole GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-(Dimethylaminomethyl)indole GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | MS | Mass Spectrum (Electron Ionization) | splash10-001i-3900000000-d1d9e746dd89f8340e66 | 2015-03-01 | Not Available | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental LC-MS/MS | LC-MS/MS Spectrum - 3-(Dimethylaminomethyl)indole Linear Ion Trap , negative-QTOF | splash10-0059-0900000000-46a2a8bc6df733c63b6e | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 3-(Dimethylaminomethyl)indole Linear Ion Trap , negative-QTOF | splash10-002b-0900000000-d62fe8bf9fe908b6c657 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 3-(Dimethylaminomethyl)indole LC-ESI-QQ , positive-QTOF | splash10-001i-0900000000-7ddf4cc8719b5bb02438 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 3-(Dimethylaminomethyl)indole LC-ESI-QQ , positive-QTOF | splash10-001i-0900000000-8a648696af7414a85f14 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 3-(Dimethylaminomethyl)indole LC-ESI-QQ , positive-QTOF | splash10-001i-0900000000-a15c86c98c024930425a | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 3-(Dimethylaminomethyl)indole LC-ESI-QQ , positive-QTOF | splash10-001i-1900000000-18494e76b11d09a6db0a | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 3-(Dimethylaminomethyl)indole LC-ESI-QQ , positive-QTOF | splash10-004i-9600000000-ad30c2cd79b87e7cf3d8 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 3-(Dimethylaminomethyl)indole Linear Ion Trap , positive-QTOF | splash10-001i-0900000000-f9f2e8362c42c7d0ac11 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 3-(Dimethylaminomethyl)indole Linear Ion Trap , positive-QTOF | splash10-004i-0900000000-d2c4aaf90ad86d48951e | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 3-(Dimethylaminomethyl)indole Linear Ion Trap , positive-QTOF | splash10-0002-0900000000-b9adc728e65f3947056c | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 3-(Dimethylaminomethyl)indole Linear Ion Trap , positive-QTOF | splash10-001i-0910000000-4d9be164e6468558ee0e | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 3-(Dimethylaminomethyl)indole 30V, Positive-QTOF | splash10-001i-2900000000-0b8ed5267aeded5f760a | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 3-(Dimethylaminomethyl)indole 50V, Positive-QTOF | splash10-001i-0900000000-b21eb9303021ba27c6a5 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 3-(Dimethylaminomethyl)indole 10V, Positive-QTOF | splash10-001i-0900000000-e913804323f598209148 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 3-(Dimethylaminomethyl)indole 10V, Positive-QTOF | splash10-001i-0900000000-cc77ee60897881ca3433 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 3-(Dimethylaminomethyl)indole 10V, Positive-QTOF | splash10-001i-0900000000-edce45bfa47c9f3c7cbe | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 3-(Dimethylaminomethyl)indole 10V, Positive-QTOF | splash10-001i-0900000000-93027cb8819607deda32 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 3-(Dimethylaminomethyl)indole 30V, Positive-QTOF | splash10-001i-0900000000-b734096fe5125e8b8158 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 3-(Dimethylaminomethyl)indole 50V, Positive-QTOF | splash10-003r-6900000000-31b1a35b9a4b0478b41d | 2021-09-20 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(Dimethylaminomethyl)indole 10V, Positive-QTOF | splash10-004i-0900000000-67c885f9800d6d095f14 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(Dimethylaminomethyl)indole 20V, Positive-QTOF | splash10-003r-0900000000-414a182f24f2887b5111 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(Dimethylaminomethyl)indole 40V, Positive-QTOF | splash10-001i-0900000000-59033a77b0437b7c7b6a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(Dimethylaminomethyl)indole 10V, Negative-QTOF | splash10-00di-0900000000-2f44253b46777aef2f62 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(Dimethylaminomethyl)indole 20V, Negative-QTOF | splash10-00di-0900000000-3b82d8097f71c789b8a5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(Dimethylaminomethyl)indole 40V, Negative-QTOF | splash10-06r6-7900000000-078092839a6793aa904f | 2016-08-03 | 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 |
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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