Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2022-09-09 20:35:34 UTC |
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Update Date | 2022-09-22 18:34:49 UTC |
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HMDB ID | HMDB0341349 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | N-Caffeoyl-O-methyltyramine |
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Description | N-Caffeoyl-O-methyltyramine, also known as 7'-DP-mpe-p, belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated. N-Caffeoyl-O-methyltyramine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on N-Caffeoyl-O-methyltyramine. |
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Structure | [H]\C(=C(\[H])C1=CC(O)=C(O)C=C1)C(O)=NCCC1=CC=C(OC)C=C1 InChI=1S/C18H19NO4/c1-23-15-6-2-13(3-7-15)10-11-19-18(22)9-5-14-4-8-16(20)17(21)12-14/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/b9-5+ |
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Synonyms | Value | Source |
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7'-(3',4'-Dihydroxyphenyl)-N-[(4-methoxyphenyl)ethyl]propenamide | ChEBI | 7'-(3',4'-Dihydroxyphenyl)-N-((4-methoxyphenyl)ethyl)propenamide | MeSH | 7'-DP-MPE-p | MeSH |
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Chemical Formula | C18H19NO4 |
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Average Molecular Weight | 313.353 |
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Monoisotopic Molecular Weight | 313.131408096 |
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IUPAC Name | (2E)-3-(3,4-dihydroxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enimidic acid |
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Traditional Name | (2E)-3-(3,4-dihydroxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enimidic acid |
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CAS Registry Number | Not Available |
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SMILES | [H]\C(=C(\[H])C1=CC(O)=C(O)C=C1)C(O)=NCCC1=CC=C(OC)C=C1 |
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InChI Identifier | InChI=1S/C18H19NO4/c1-23-15-6-2-13(3-7-15)10-11-19-18(22)9-5-14-4-8-16(20)17(21)12-14/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/b9-5+ |
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InChI Key | JRKPLTBLTYEYJJ-WEVVVXLNSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated. |
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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 | Hydroxycinnamic acids and derivatives |
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Alternative Parents | |
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Substituents | - Cinnamic acid amide
- Hydroxycinnamic acid or derivatives
- Phenoxy compound
- Anisole
- Catechol
- Methoxybenzene
- Styrene
- Phenol ether
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Carboxamide group
- Secondary carboxylic acid amide
- Carboxylic acid derivative
- Ether
- Organooxygen compound
- Hydrocarbon derivative
- Organic nitrogen compound
- Organic oxide
- Carbonyl group
- Organopnictogen compound
- Organic oxygen compound
- Organonitrogen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | |
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Ontology |
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Not Available | 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 Kovats Retention IndicesNot Available |
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General References | - Simon-Manso Y, Marupaka R, Yan X, Liang Y, Telu KH, Mirokhin Y, Stein SE: Mass Spectrometry Fingerprints of Small-Molecule Metabolites in Biofluids: Building a Spectral Library of Recurrent Spectra for Urine Analysis. Anal Chem. 2019 Sep 17;91(18):12021-12029. doi: 10.1021/acs.analchem.9b02977. Epub 2019 Aug 30. [PubMed:31424920 ]
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