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 23:46:33 UTC |
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Update Date | 2023-02-21 17:26:36 UTC |
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HMDB ID | HMDB0038456 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | N-Norgramine |
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Description | N-Norgramine, also known as NMAMI, 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. N-Norgramine has been detected, but not quantified in, a few different foods, such as barleys (Hordeum vulgare), breakfast cereal, and cereals and cereal products. This could make N-norgramine a potential biomarker for the consumption of these foods. N-Norgramine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on N-Norgramine. |
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Structure | InChI=1S/C10H12N2/c1-11-6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,11-12H,6H2,1H3 |
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Synonyms | Value | Source |
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(1H-indol-3-yl)-N-Methylmethanamine | ChEBI | (indol-3-yl)-N-Methylmethanamine | ChEBI | N-Methyl-3-aminomethylindole | ChEBI | N-Methyl-N-(indol-3-ylmethyl)amine | ChEBI | NMAMI | ChEBI | 3-(Methylaminomethyl)indole | HMDB | N-Norgramine | ChEBI |
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Chemical Formula | C10H12N2 |
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Average Molecular Weight | 160.2157 |
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Monoisotopic Molecular Weight | 160.100048394 |
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IUPAC Name | (1H-indol-3-ylmethyl)(methyl)amine |
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Traditional Name | (1H-indol-3-ylmethyl)(methyl)amine |
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CAS Registry Number | Not Available |
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SMILES | CNCC1=CNC2=CC=CC=C12 |
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InChI Identifier | InChI=1S/C10H12N2/c1-11-6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,11-12H,6H2,1H3 |
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InChI Key | BIFJNBXQXNWYOL-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
- Azacycle
- Secondary amine
- Secondary aliphatic amine
- 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 | 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 | | Show more...
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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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N-Norgramine,1TMS,isomer #1 | CN(CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C | 1836.5 | Semi standard non polar | 33892256 | N-Norgramine,1TMS,isomer #1 | CN(CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C | 1795.9 | Standard non polar | 33892256 | N-Norgramine,1TMS,isomer #2 | CNCC1=CN([Si](C)(C)C)C2=CC=CC=C12 | 1720.8 | Semi standard non polar | 33892256 | N-Norgramine,1TMS,isomer #2 | CNCC1=CN([Si](C)(C)C)C2=CC=CC=C12 | 1718.6 | Standard non polar | 33892256 | N-Norgramine,2TMS,isomer #1 | CN(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C | 1907.3 | Semi standard non polar | 33892256 | N-Norgramine,2TMS,isomer #1 | CN(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C | 1907.0 | Standard non polar | 33892256 | N-Norgramine,1TBDMS,isomer #1 | CN(CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C | 2061.7 | Semi standard non polar | 33892256 | N-Norgramine,1TBDMS,isomer #1 | CN(CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C | 1986.0 | Standard non polar | 33892256 | N-Norgramine,1TBDMS,isomer #2 | CNCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12 | 1952.6 | Semi standard non polar | 33892256 | N-Norgramine,1TBDMS,isomer #2 | CNCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12 | 1916.8 | Standard non polar | 33892256 | N-Norgramine,2TBDMS,isomer #1 | CN(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C | 2321.3 | Semi standard non polar | 33892256 | N-Norgramine,2TBDMS,isomer #1 | CN(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C | 2330.8 | Standard non polar | 33892256 |
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Spectra |
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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 - N-Norgramine GC-MS (Non-derivatized) - 70eV, Positive | splash10-001i-2900000000-b3fe465db4f23cc371f5 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-Norgramine 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 - N-Norgramine 10V, Positive-QTOF | splash10-01q9-0900000000-a034ec2accceb2e84d78 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Norgramine 20V, Positive-QTOF | splash10-001i-0900000000-b0bd62348944c3abafe6 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Norgramine 40V, Positive-QTOF | splash10-00lr-0900000000-afb070620281b75e12c4 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Norgramine 10V, Negative-QTOF | splash10-0a4i-0900000000-39562015b173e6ac3c41 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Norgramine 20V, Negative-QTOF | splash10-0aor-0900000000-37d634292d59866ef264 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Norgramine 40V, Negative-QTOF | splash10-014i-3900000000-1a3ade9bcc1964baff3b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Norgramine 10V, Negative-QTOF | splash10-0a4i-0900000000-af8dccf6654d8703148a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Norgramine 20V, Negative-QTOF | splash10-0aor-0900000000-8eb24892d7313f4c6cbc | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Norgramine 40V, Negative-QTOF | splash10-014i-0900000000-91c991886eb4c95f2f62 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Norgramine 10V, Positive-QTOF | splash10-03e9-0900000000-11e4b3776e758e140581 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Norgramine 20V, Positive-QTOF | splash10-01q9-0900000000-d6ebafb5cc7e937b2700 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Norgramine 40V, Positive-QTOF | splash10-00kf-7900000000-0eb884bd5c88d9abacfd | 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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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB017815 |
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KNApSAcK ID | C00052008 |
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Chemspider ID | 87011 |
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KEGG Compound ID | Not Available |
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BioCyc ID | CPD-8914 |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 96388 |
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PDB ID | Not Available |
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ChEBI ID | 137310 |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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