Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:18 UTC |
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Update date | 2019-11-26 03:04:06 UTC |
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Primary ID | FDB010778 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | N-trans-p-Coumaroyloctopamine |
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Description | N-trans-p-Coumaroyloctopamine, also known as 4-coumaroylnoradrenaline, belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. N-trans-p-Coumaroyloctopamine is found, on average, in the highest concentration within a few different foods, such as yellow bell peppers (Capsicum annuum), red bell peppers (Capsicum annuum), and peppers (Capsicum annuum) and in a lower concentration in orange bell peppers (Capsicum annuum) and green bell peppers (Capsicum annuum). N-trans-p-Coumaroyloctopamine has also been detected, but not quantified in, several different foods, such as eggplants (Solanum melongena), fruits, herbs and spices, and italian sweet red peppers (Capsicum annuum). This could make N-trans-p-coumaroyloctopamine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on N-trans-p-Coumaroyloctopamine. |
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CAS Number | 66648-45-1 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C17H17NO4 |
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IUPAC name | (2E)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxyphenyl)prop-2-enamide |
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InChI Identifier | InChI=1S/C17H17NO4/c19-14-6-1-12(2-7-14)3-10-17(22)18-11-16(21)13-4-8-15(20)9-5-13/h1-10,16,19-21H,11H2,(H,18,22)/b10-3+ |
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InChI Key | VATOSFCFMOPAHX-XCVCLJGOSA-N |
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Isomeric SMILES | OC(CNC(=O)\C=C\C1=CC=C(O)C=C1)C1=CC=C(O)C=C1 |
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Average Molecular Weight | 299.3212 |
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Monoisotopic Molecular Weight | 299.115758037 |
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Classification |
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Description | Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Cinnamic acids and derivatives |
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Sub Class | Hydroxycinnamic acids and derivatives |
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Direct Parent | Coumaric acids and derivatives |
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Alternative Parents | |
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Substituents | - Cinnamic acid amide
- Coumaric acid or derivatives
- Styrene
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Carboxamide group
- Secondary alcohol
- Secondary carboxylic acid amide
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Organopnictogen compound
- Alcohol
- Organic oxygen compound
- Carbonyl group
- Organic nitrogen compound
- Aromatic alcohol
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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Role | Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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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 | N-trans-p-Coumaroyloctopamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0002-0900000000-0ba05c978dff5b24c306 | Spectrum | Predicted GC-MS | N-trans-p-Coumaroyloctopamine, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0gb9-1090450000-c10b722e4a5cd1e6bbd2 | Spectrum | Predicted GC-MS | N-trans-p-Coumaroyloctopamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | N-trans-p-Coumaroyloctopamine, 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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MS/MS | LC-MS/MS Spectrum - , positive | splash10-00kb-1900000000-29b16de0f286b9a09274 | 2017-09-14 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0ue9-0942000000-d0e0ef047e5f241982c8 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0f89-0910000000-c15f4d7b37269c8beae8 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00lr-2900000000-b4337e626d7250b577d2 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0490000000-e86731289ee0963bc99f | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01qa-0940000000-36f3892e9aed33345b14 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-8900000000-6e5243030ba8a49f8f72 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-0190000000-1bde48a474cc2f42cbac | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01q9-0950000000-cae6c006eb3c2f99f180 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-1900000000-a239a9ef516714796b20 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0090000000-13baaeac51cf8b64a058 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-067m-2970000000-a24388608b907f3e2be8 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-1930000000-9458f3bff5805b98ed22 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 23550803 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 23874492 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB32804 |
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CRC / DFC (Dictionary of Food Compounds) ID | FFG71-J:FON85-K |
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EAFUS ID | Not Available |
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Dr. Duke ID | N-TRANS-P-COUMAROYL-OCTOPAMINE |
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BIGG ID | Not Available |
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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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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 | Not Available |
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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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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