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 17:35:39 UTC |
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Update Date | 2022-03-07 02:52:28 UTC |
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HMDB ID | HMDB0030242 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (E)-Herclavine |
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Description | (E)-Herclavine belongs to the class of organic compounds known as cinnamic acids and derivatives. These are organic aromatic compounds containing a benzene and a carboxylic acid group (or a derivative thereof) forming 3-phenylprop-2-enoic acid. Based on a literature review very few articles have been published on (E)-Herclavine. |
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Structure | COC1=CC=C(CCN(C)C(=O)\C=C\C2=CC=CC=C2)C=C1 InChI=1S/C19H21NO2/c1-20(15-14-17-8-11-18(22-2)12-9-17)19(21)13-10-16-6-4-3-5-7-16/h3-13H,14-15H2,1-2H3/b13-10+ |
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Synonyms | Not Available |
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Chemical Formula | C19H21NO2 |
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Average Molecular Weight | 295.3755 |
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Monoisotopic Molecular Weight | 295.157228921 |
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IUPAC Name | (2E)-N-[2-(4-methoxyphenyl)ethyl]-N-methyl-3-phenylprop-2-enamide |
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Traditional Name | (2E)-N-[2-(4-methoxyphenyl)ethyl]-N-methyl-3-phenylprop-2-enamide |
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CAS Registry Number | 539-18-4 |
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SMILES | COC1=CC=C(CCN(C)C(=O)\C=C\C2=CC=CC=C2)C=C1 |
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InChI Identifier | InChI=1S/C19H21NO2/c1-20(15-14-17-8-11-18(22-2)12-9-17)19(21)13-10-16-6-4-3-5-7-16/h3-13H,14-15H2,1-2H3/b13-10+ |
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InChI Key | VANLAWLPWTVXIB-JLHYYAGUSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as cinnamic acids and derivatives. These are organic aromatic compounds containing a benzene and a carboxylic acid group (or a derivative thereof) forming 3-phenylprop-2-enoic acid. |
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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 | Not Available |
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Direct Parent | Cinnamic acids and derivatives |
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Alternative Parents | |
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Substituents | - Cinnamic acid or derivatives
- Phenoxy compound
- Anisole
- Phenol ether
- Methoxybenzene
- Styrene
- Alkyl aryl ether
- Monocyclic benzene moiety
- Benzenoid
- Tertiary carboxylic acid amide
- Carboxamide group
- Ether
- Carboxylic acid derivative
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Organic nitrogen compound
- Carbonyl group
- Organopnictogen compound
- Organic oxygen 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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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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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 | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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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 - (E)-Herclavine GC-MS (Non-derivatized) - 70eV, Positive | splash10-001i-1900000000-d1dd3ebdc44ff0113640 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (E)-Herclavine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (E)-Herclavine 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 - (E)-Herclavine 10V, Positive-QTOF | splash10-0002-0690000000-4d81b39023934a307797 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-Herclavine 20V, Positive-QTOF | splash10-0gc9-0910000000-cff3da41b193d1787e1e | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-Herclavine 40V, Positive-QTOF | splash10-0udr-2900000000-86f7327b587ffed42edf | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-Herclavine 10V, Negative-QTOF | splash10-0006-0190000000-83a03f1dc71e2ff39040 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-Herclavine 20V, Negative-QTOF | splash10-01r6-1970000000-7b89e8c3250b0f146099 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-Herclavine 40V, Negative-QTOF | splash10-0707-2900000000-6e44078bd455c71675ec | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-Herclavine 10V, Negative-QTOF | splash10-0006-0690000000-86deb9bd1164203f5a13 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-Herclavine 20V, Negative-QTOF | splash10-0udl-1930000000-f3b0e5a4b77eed3a2a10 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-Herclavine 40V, Negative-QTOF | splash10-0zi0-7910000000-f185f1f6606ac548545a | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-Herclavine 10V, Positive-QTOF | splash10-0002-0290000000-74441f1cfc8c8326d416 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-Herclavine 20V, Positive-QTOF | splash10-0fek-1920000000-58061d85a25fe78e19eb | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-Herclavine 40V, Positive-QTOF | splash10-0udi-1910000000-6bb897871f6d81579251 | 2021-09-24 | Wishart 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 | FDB002065 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 4511953 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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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 | 5356194 |
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PDB ID | Not Available |
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ChEBI ID | 174123 |
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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 | rw1818281 |
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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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