Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 02:25:25 UTC |
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Update Date | 2022-03-07 02:56:45 UTC |
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HMDB ID | HMDB0040833 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3-[4-Hydroxy-3-(3-methyl-2-butenyl)phenyl]-2-propenal |
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Description | 3-[4-Hydroxy-3-(3-methyl-2-butenyl)phenyl]-2-propenal belongs to the class of organic compounds known as cinnamaldehydes. These are organic aromatic compounds containing a cinnamlaldehyde moiety, consisting of a benzene and an aldehyde group to form 3-phenylprop-2-enal. 3-[4-Hydroxy-3-(3-methyl-2-butenyl)phenyl]-2-propenal has been detected, but not quantified in, citrus. This could make 3-[4-hydroxy-3-(3-methyl-2-butenyl)phenyl]-2-propenal a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-[4-Hydroxy-3-(3-methyl-2-butenyl)phenyl]-2-propenal. |
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Structure | CC(C)=CCC1=C(O)C=CC(\C=C\C=O)=C1 InChI=1S/C14H16O2/c1-11(2)5-7-13-10-12(4-3-9-15)6-8-14(13)16/h3-6,8-10,16H,7H2,1-2H3/b4-3+ |
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Synonyms | Value | Source |
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4-Hydroxy-3-prenylcinnamaldehyde | HMDB | 3-(4-Hydroxy-3-(3-methyl-2-butenyl)phenyl)-2-propenal | MeSH, HMDB | 3-HMBP-2-Propenal | MeSH |
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Chemical Formula | C14H16O2 |
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Average Molecular Weight | 216.2756 |
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Monoisotopic Molecular Weight | 216.115029756 |
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IUPAC Name | (2E)-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]prop-2-enal |
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Traditional Name | (2E)-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]prop-2-enal |
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CAS Registry Number | Not Available |
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SMILES | CC(C)=CCC1=C(O)C=CC(\C=C\C=O)=C1 |
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InChI Identifier | InChI=1S/C14H16O2/c1-11(2)5-7-13-10-12(4-3-9-15)6-8-14(13)16/h3-6,8-10,16H,7H2,1-2H3/b4-3+ |
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InChI Key | FNDJBOATFIWAJR-ONEGZZNKSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as cinnamaldehydes. These are organic aromatic compounds containing a cinnamlaldehyde moiety, consisting of a benzene and an aldehyde group to form 3-phenylprop-2-enal. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Cinnamaldehydes |
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Sub Class | Not Available |
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Direct Parent | Cinnamaldehydes |
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Alternative Parents | |
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Substituents | - Cinnamaldehyde
- Styrene
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Enal
- Alpha,beta-unsaturated aldehyde
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aldehyde
- 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 | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 144.5 - 146 °C | 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 IndicesUnderivatizedDerivatized |
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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 - 3-[4-Hydroxy-3-(3-methyl-2-butenyl)phenyl]-2-propenal GC-MS (Non-derivatized) - 70eV, Positive | splash10-0fdo-4920000000-7d71c35970bcc780a72c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-[4-Hydroxy-3-(3-methyl-2-butenyl)phenyl]-2-propenal GC-MS (1 TMS) - 70eV, Positive | splash10-00di-4090000000-3c7dc38899da7069ea15 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-[4-Hydroxy-3-(3-methyl-2-butenyl)phenyl]-2-propenal 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 - 3-[4-Hydroxy-3-(3-methyl-2-butenyl)phenyl]-2-propenal 10V, Positive-QTOF | splash10-014i-1980000000-560770268a0ad8f36dff | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-[4-Hydroxy-3-(3-methyl-2-butenyl)phenyl]-2-propenal 20V, Positive-QTOF | splash10-0aor-6910000000-d3a293bf66f5067cb1f1 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-[4-Hydroxy-3-(3-methyl-2-butenyl)phenyl]-2-propenal 40V, Positive-QTOF | splash10-0aor-9500000000-a124ed5a73ba46877623 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-[4-Hydroxy-3-(3-methyl-2-butenyl)phenyl]-2-propenal 10V, Negative-QTOF | splash10-014i-0190000000-fe8b28f4d770777d91b9 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-[4-Hydroxy-3-(3-methyl-2-butenyl)phenyl]-2-propenal 20V, Negative-QTOF | splash10-014r-0970000000-50d2ae3f9e1f4fc975ac | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-[4-Hydroxy-3-(3-methyl-2-butenyl)phenyl]-2-propenal 40V, Negative-QTOF | splash10-006x-4900000000-54b0fe2feb0a257698d6 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-[4-Hydroxy-3-(3-methyl-2-butenyl)phenyl]-2-propenal 10V, Negative-QTOF | splash10-014i-0290000000-d32f9e91fec94b259a8b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-[4-Hydroxy-3-(3-methyl-2-butenyl)phenyl]-2-propenal 20V, Negative-QTOF | splash10-01bi-0930000000-9503db06392e070e4439 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-[4-Hydroxy-3-(3-methyl-2-butenyl)phenyl]-2-propenal 40V, Negative-QTOF | splash10-01b9-1900000000-357101b53712b6c654e0 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-[4-Hydroxy-3-(3-methyl-2-butenyl)phenyl]-2-propenal 10V, Positive-QTOF | splash10-02t9-0920000000-eae664f7eb2ef8e0cfcb | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-[4-Hydroxy-3-(3-methyl-2-butenyl)phenyl]-2-propenal 20V, Positive-QTOF | splash10-00lr-1910000000-1d451087fe4f1e980c5c | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-[4-Hydroxy-3-(3-methyl-2-butenyl)phenyl]-2-propenal 40V, Positive-QTOF | splash10-067l-2900000000-1701f8ba14acbaec60ef | 2021-09-25 | Wishart Lab | View Spectrum |
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