Record Information |
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Version | 5.0 |
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Status | Detected and Quantified |
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Creation Date | 2012-09-11 17:40:34 UTC |
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Update Date | 2022-03-07 02:52:48 UTC |
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HMDB ID | HMDB0031035 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 5-Heneicosyl-1,3-benzenediol |
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Description | 5-Heneicosyl-1,3-benzenediol belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3. 5-Heneicosyl-1,3-benzenediol is found, on average, in the highest concentration within a few different foods, such as breakfast cereal, rye bread, and hard wheats (Triticum durum) and in a lower concentration in ryes (Secale cereale), pasta, and wheat bread. 5-Heneicosyl-1,3-benzenediol has also been detected, but not quantified in, several different foods, such as rice (Oryza sativa), corns (Zea mays), soy beans (Glycine max), red rice (Oryza rufipogon), and common buckwheats (Fagopyrum esculentum). This could make 5-heneicosyl-1,3-benzenediol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-Heneicosyl-1,3-benzenediol. |
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Structure | CCCCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1 InChI=1S/C27H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-26(28)24-27(29)23-25/h22-24,28-29H,2-21H2,1H3 |
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Synonyms | Value | Source |
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5-N-Heneicosylresorcinol | ChEMBL, HMDB | 5-Heneicosylresorcinol | HMDB |
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Chemical Formula | C27H48O2 |
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Average Molecular Weight | 404.6688 |
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Monoisotopic Molecular Weight | 404.36543078 |
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IUPAC Name | 5-henicosylbenzene-1,3-diol |
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Traditional Name | 5-henicosylbenzene-1,3-diol |
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CAS Registry Number | 70110-59-7 |
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SMILES | CCCCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1 |
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InChI Identifier | InChI=1S/C27H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-26(28)24-27(29)23-25/h22-24,28-29H,2-21H2,1H3 |
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InChI Key | BLHLKJLSYHEOGY-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenols |
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Sub Class | Benzenediols |
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Direct Parent | Resorcinols |
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Alternative Parents | |
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Substituents | - Resorcinol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Monocyclic benzene moiety
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen 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 | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 99.5 - 100.5 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 2.0e-06 mg/L @ 25 °C (est) | The Good Scents Company Information System | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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5-Heneicosyl-1,3-benzenediol,1TMS,isomer #1 | CCCCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O[Si](C)(C)C)=C1 | 3336.2 | Semi standard non polar | 33892256 | 5-Heneicosyl-1,3-benzenediol,2TMS,isomer #1 | CCCCCCCCCCCCCCCCCCCCCC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1 | 3318.1 | Semi standard non polar | 33892256 | 5-Heneicosyl-1,3-benzenediol,1TBDMS,isomer #1 | CCCCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1 | 3583.4 | Semi standard non polar | 33892256 | 5-Heneicosyl-1,3-benzenediol,2TBDMS,isomer #1 | CCCCCCCCCCCCCCCCCCCCCC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1 | 3815.1 | Semi standard non polar | 33892256 |
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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 - 5-Heneicosyl-1,3-benzenediol GC-MS (Non-derivatized) - 70eV, Positive | splash10-00dr-3960000000-607d4efd2520776db847 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-Heneicosyl-1,3-benzenediol GC-MS (2 TMS) - 70eV, Positive | splash10-0089-9561030000-f552b857fd1b301cfc80 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-Heneicosyl-1,3-benzenediol 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 - 5-Heneicosyl-1,3-benzenediol 10V, Positive-QTOF | splash10-0a4i-0010900000-dd0e6a49de2b69581be7 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Heneicosyl-1,3-benzenediol 20V, Positive-QTOF | splash10-0a59-2392200000-4cab15d4afb0d06acdea | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Heneicosyl-1,3-benzenediol 40V, Positive-QTOF | splash10-052f-5392000000-5d575c884faed28da692 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Heneicosyl-1,3-benzenediol 10V, Negative-QTOF | splash10-0udi-0000900000-c420296a9b8c92ae8649 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Heneicosyl-1,3-benzenediol 20V, Negative-QTOF | splash10-0udi-0001900000-f0445c0f639daf11b79e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Heneicosyl-1,3-benzenediol 40V, Negative-QTOF | splash10-022i-1559000000-e48fa8123ad0cd0fd6f0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Heneicosyl-1,3-benzenediol 10V, Negative-QTOF | splash10-0udi-0000900000-82ba826e352c471b5c11 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Heneicosyl-1,3-benzenediol 20V, Negative-QTOF | splash10-0udi-0000900000-f9d42efb8b07ad1bd847 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Heneicosyl-1,3-benzenediol 40V, Negative-QTOF | splash10-00dr-4904000000-bd2a2a9a8cc1efba7a30 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Heneicosyl-1,3-benzenediol 10V, Positive-QTOF | splash10-0a4i-1011900000-a1a6c3ffafe0b016e888 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Heneicosyl-1,3-benzenediol 20V, Positive-QTOF | splash10-0a4i-9545500000-a4068a845e057e50a281 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Heneicosyl-1,3-benzenediol 40V, Positive-QTOF | splash10-052f-9200000000-aa30eb80510e6e9ec34f | 2021-09-22 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Blood | Detected and Quantified | 0.0175 +/- 0.00980 uM | Adult (>18 years old) | Female | Normal | | details | Blood | Detected and Quantified | 0.0157 uM | Adult (>18 years old) | Both | Normal | | details | Blood | Detected and Quantified | 0.0161 uM | Adult (>18 years old) | Both | Normal | | details | Blood | Detected and Quantified | 0.0169 +/- 0.00870 uM | Adult (>18 years old) | Female | Normal | | details | Blood | Detected and Quantified | 0.013 uM | Adult (>18 years old) | Both | Normal | | details | Blood | Detected and Quantified | 0.027 uM | Adult (>18 years old) | Both | Normal | | details | Blood | Detected and Quantified | 0.029 uM | Adult (>18 years old) | Both | Normal | | details | Blood | Detected and Quantified | 0.0173 +/- 0.00950 uM | Adult (>18 years old) | Female | Normal | | details |
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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 | 691 |
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FooDB ID | FDB003029 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 136952 |
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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 | 155461 |
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PDB ID | Not Available |
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ChEBI ID | 1258594 |
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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 | rw1824321 |
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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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