Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:41 UTC |
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Update date | 2019-11-26 03:05:01 UTC |
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Primary ID | FDB011508 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Di-4-coumaroylputrescine |
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Description | Di-4-coumaroylputrescine 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. Di-4-coumaroylputrescine has been detected, but not quantified in, several different foods, such as fats and oils, fruits, pomes, pulses, and red raspberries (Rubus idaeus). This could make di-4-coumaroylputrescine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Di-4-coumaroylputrescine. |
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CAS Number | 37946-59-1 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C22H24N2O4 |
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IUPAC name | (2E)-3-(4-hydroxyphenyl)-N-{4-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]butyl}prop-2-enamide |
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InChI Identifier | InChI=1S/C22H24N2O4/c25-19-9-3-17(4-10-19)7-13-21(27)23-15-1-2-16-24-22(28)14-8-18-5-11-20(26)12-6-18/h3-14,25-26H,1-2,15-16H2,(H,23,27)(H,24,28)/b13-7+,14-8+ |
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InChI Key | PYVBFDCHJDMSMM-FNCQTZNRSA-N |
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Isomeric SMILES | OC1=CC=C(\C=C\C(=O)NCCCCNC(=O)\C=C\C2=CC=C(O)C=C2)C=C1 |
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Average Molecular Weight | 380.437 |
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Monoisotopic Molecular Weight | 380.173607266 |
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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 carboxylic acid amide
- Carboxylic acid derivative
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Carbonyl group
- Organic nitrogen compound
- Hydrocarbon derivative
- 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: Biological location: Source: |
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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 | Di-4-coumaroylputrescine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-016s-1920000000-497bd0d6572bc632dd6a | Spectrum | Predicted GC-MS | Di-4-coumaroylputrescine, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-014i-1190010000-4f10b7baca60f8c2c7f9 | Spectrum | Predicted GC-MS | Di-4-coumaroylputrescine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Di-4-coumaroylputrescine, 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 | splash10-001i-2295000000-98102610eb06433b2311 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00kr-9460000000-c25644a3f7325cfa3c9d | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00ri-9500000000-f8efed01bbbfa0f2a3e6 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0219000000-81920b18197573140397 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03fr-0956000000-4fdcb8cb5ca0d6c705b4 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01ox-6900000000-df2223def2a642b944ba | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-0009000000-b4027030ec67e9594d18 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001j-0946000000-bd6bf86b5f6810299c12 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gb9-2901000000-f6529f1ad27d5e4860c2 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0009000000-210e3a4405f0f36aaf5d | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00or-0749000000-92b4d555d08e97cee48b | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-0910000000-dc4a742c33368c234522 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 30777007 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 44241258 |
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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 | HMDB33466 |
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CRC / DFC (Dictionary of Food Compounds) ID | GPX10-A:GPX10-A |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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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 | |
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