Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-23 22:14:00 UTC |
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Update Date | 2021-09-23 22:14:00 UTC |
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HMDB ID | HMDB0302971 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Eicosyl ferulate |
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Description | Eicosyl ferulate, also known as eicosyl ferulic acid, belongs to coumaric acids and derivatives class of compounds. Those 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. Eicosyl ferulate is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Eicosyl ferulate can be found in potato, which makes eicosyl ferulate a potential biomarker for the consumption of this food product. |
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Structure | [H]\C(=C(/[H])C1=CC(OC)=C(O)C=C1)C(=O)OCCCCCCCCCCCCCCCCCCCC InChI=1S/C30H50O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-34-30(32)24-22-27-21-23-28(31)29(26-27)33-2/h21-24,26,31H,3-20,25H2,1-2H3/b24-22- |
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Synonyms | Value | Source |
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Icosyl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid | Generator | Eicosyl ferulic acid | Generator |
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Chemical Formula | C30H50O4 |
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Average Molecular Weight | 474.726 |
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Monoisotopic Molecular Weight | 474.37091009 |
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IUPAC Name | icosyl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
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Traditional Name | icosyl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | [H]\C(=C(/[H])C1=CC(OC)=C(O)C=C1)C(=O)OCCCCCCCCCCCCCCCCCCCC |
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InChI Identifier | InChI=1S/C30H50O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-34-30(32)24-22-27-21-23-28(31)29(26-27)33-2/h21-24,26,31H,3-20,25H2,1-2H3/b24-22- |
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InChI Key | UBNJQWYYWIBSGN-GYHWCHFESA-N |
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Chemical Taxonomy |
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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 | - Coumaric acid or derivatives
- Fatty alcohol ester
- Cinnamic acid ester
- Methoxyphenol
- Anisole
- Phenoxy compound
- Phenol ether
- Styrene
- Methoxybenzene
- Phenol
- Alkyl aryl ether
- Fatty acid ester
- 1-hydroxy-2-unsubstituted benzenoid
- Fatty acyl
- Benzenoid
- Monocyclic benzene moiety
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Carboxylic acid ester
- Ether
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Organooxygen compound
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- Organic oxygen compound
- 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 | 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 | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesNot Available |
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| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Eicosyl ferulate 10V, Negative-QTOF | splash10-00fr-0920800000-0095e50618b56382b797 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Eicosyl ferulate 20V, Negative-QTOF | splash10-004l-0910100000-0859ed8d8615d96a279e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Eicosyl ferulate 40V, Negative-QTOF | splash10-004i-0920000000-82afaeaed6a8c9347b8b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Eicosyl ferulate 10V, Negative-QTOF | splash10-00di-0400900000-aa0a7e163b60d2c1224a | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Eicosyl ferulate 20V, Negative-QTOF | splash10-0079-0902000000-65e0ad018512eda7b572 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Eicosyl ferulate 40V, Negative-QTOF | splash10-001i-1900100000-1d42436d1034847e9120 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Eicosyl ferulate 10V, Positive-QTOF | splash10-004i-0540900000-12d6f4c1350a04e6c70f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Eicosyl ferulate 20V, Positive-QTOF | splash10-0059-1960100000-6bd4008d9e405ce833b7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Eicosyl ferulate 40V, Positive-QTOF | splash10-055f-4940100000-1d4169dfef14e3a025c7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Eicosyl ferulate 10V, Positive-QTOF | splash10-004j-2910400000-8cfa9846f664f3a74876 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Eicosyl ferulate 20V, Positive-QTOF | splash10-0a6s-9721400000-1ed8c10db93be859f58a | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Eicosyl ferulate 40V, Positive-QTOF | splash10-052b-6900000000-fe94fd9ad069fda37659 | 2021-10-21 | Wishart Lab | View Spectrum |
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