Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:12:59 UTC |
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Update date | 2019-11-26 03:14:35 UTC |
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Primary ID | FDB017273 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Nb-Methylserotonin |
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Description | N-Methylserotonin, also known as lopac-m-1514, belongs to the class of organic compounds known as serotonins. Serotonins are compounds containing a serotonin moiety, which consists of an indole that bears an aminoethyl a position 2 and a hydroxyl group at position 5. N-Methylserotonin is a very strong basic compound (based on its pKa). N-Methylserotonin has been detected, but not quantified in, citrus. This could make N-methylserotonin a potential biomarker for the consumption of these foods. |
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CAS Number | 1134-01-6 |
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Structure | |
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Synonyms | Synonym | Source |
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N-Methylserotonin oxalate salt | HMDB | 3-(2-(Methylamino)ethyl)-1H-indol-5-ol | HMDB | 3-[2-(Methylamino)ethyl]-1H-indol-5-ol | HMDB | Lopac-m-1514 | HMDB | 3-(2-Methylaminoethyl)-1H-indol-5-ol, 9CI | db_source | 3-[2-(methylamino)ethyl]-1H-indol-5-ol | biospider | 5-Hydroxy-N-omega-methyltryptamine | manual | 5-Hydroxy-Nw-methyltryptamine | db_source | N-Methylserotonin | biospider | Nb-Methylserotonin | manual |
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Predicted Properties | |
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Chemical Formula | C11H14N2O |
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IUPAC name | 3-[2-(methylamino)ethyl]-1H-indol-5-ol |
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InChI Identifier | InChI=1S/C11H14N2O/c1-12-5-4-8-7-13-11-3-2-9(14)6-10(8)11/h2-3,6-7,12-14H,4-5H2,1H3 |
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InChI Key | ASUSBMNYRHGZIG-UHFFFAOYSA-N |
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Isomeric SMILES | CNCCC1=CNC2=C1C=C(O)C=C2 |
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Average Molecular Weight | 190.2417 |
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Monoisotopic Molecular Weight | 190.11061308 |
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Classification |
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Description | Belongs to the class of organic compounds known as serotonins. Serotonins are compounds containing a serotonin moiety, which consists of an indole that bears an aminoethyl a position 2 and a hydroxyl group at position 5. |
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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 | Tryptamines and derivatives |
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Direct Parent | Serotonins |
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Alternative Parents | |
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Substituents | - Serotonin
- Hydroxyindole
- 3-alkylindole
- Indole
- 1-hydroxy-2-unsubstituted benzenoid
- Aralkylamine
- Benzenoid
- Substituted pyrrole
- Pyrrole
- Heteroaromatic compound
- Secondary aliphatic amine
- Secondary amine
- Azacycle
- Amine
- Hydrocarbon derivative
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Organic nitrogen compound
- 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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Disposition | Route of exposure: Source: Biological location: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Solid | |
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Physical Description | Not Available | |
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Mass Composition | C 69.45%; H 7.42%; N 14.72%; O 8.41% | DFC |
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Melting Point | Mp 153-156° (as oxalate) | DFC |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | Nb-Methylserotonin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9300000000-514cf662a4e6c5a603df | Spectrum | Predicted GC-MS | Nb-Methylserotonin, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9120000000-4c9438c3246e1f92d1f5 | Spectrum | Predicted GC-MS | Nb-Methylserotonin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-01ox-0900000000-646686588892f9e597f5 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03dl-1900000000-a768b9399c8fcac6cd0e | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01q9-2900000000-543fe5365e1fa682b60e | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-b4a2e8f1bf6e3e782690 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0900000000-970029b3b4e6dd32e53a | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-2900000000-9851a5693e2c284d3b9d | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-01ox-0900000000-068fac34efa1b5ba779c | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-0900000000-46a702a381d3892e40b4 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0f8c-2900000000-d17d6394f323b90f889c | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-737a601f9d97628ca508 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0019-0900000000-58467315e6d4795f2488 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-2900000000-cdd5d680769ece6297e4 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 132989 |
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ChEMBL ID | CHEMBL277362 |
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KEGG Compound ID | C06212 |
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Pubchem Compound ID | 150885 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 32707 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB04369 |
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CRC / DFC (Dictionary of Food Compounds) ID | HDV23-B:KWX87-R |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | 47668 |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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