Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-22 16:48:37 UTC |
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Update Date | 2021-09-22 16:48:37 UTC |
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HMDB ID | HMDB0301743 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 7-Hydroxysecoisolariciresinol |
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Description | 7-hydroxysecoisolariciresinol is a member of the class of compounds known as dibenzylbutane lignans. Dibenzylbutane lignans are lignan compounds containing a 2,3-dibenzylbutane moiety. 7-hydroxysecoisolariciresinol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 7-hydroxysecoisolariciresinol can be found in sesame, which makes 7-hydroxysecoisolariciresinol a potential biomarker for the consumption of this food product. |
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Structure | CC[C@H](CC1=CC=C(O)C(OC)=C1)[C@H](CC)C(O)C1=CC=C(O)C(OC)=C1 InChI=1S/C22H30O5/c1-5-15(11-14-7-9-18(23)20(12-14)26-3)17(6-2)22(25)16-8-10-19(24)21(13-16)27-4/h7-10,12-13,15,17,22-25H,5-6,11H2,1-4H3/t15-,17+,22?/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C22H30O5 |
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Average Molecular Weight | 374.4706 |
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Monoisotopic Molecular Weight | 374.20932407 |
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IUPAC Name | 4-[(2R,3S)-2,3-diethyl-4-hydroxy-4-(4-hydroxy-3-methoxyphenyl)butyl]-2-methoxyphenol |
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Traditional Name | 4-[(2R,3S)-2,3-diethyl-4-hydroxy-4-(4-hydroxy-3-methoxyphenyl)butyl]-2-methoxyphenol |
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CAS Registry Number | Not Available |
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SMILES | CC[C@H](CC1=CC=C(O)C(OC)=C1)[C@H](CC)C(O)C1=CC=C(O)C(OC)=C1 |
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InChI Identifier | InChI=1S/C22H30O5/c1-5-15(11-14-7-9-18(23)20(12-14)26-3)17(6-2)22(25)16-8-10-19(24)21(13-16)27-4/h7-10,12-13,15,17,22-25H,5-6,11H2,1-4H3/t15-,17+,22?/m1/s1 |
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InChI Key | BBZFADZHJBEXSO-QQROTITISA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as dibenzylbutane lignans. These are lignan compounds containing a 2,3-dibenzylbutane moiety. |
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Kingdom | Organic compounds |
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Super Class | Lignans, neolignans and related compounds |
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Class | Dibenzylbutane lignans |
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Sub Class | Not Available |
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Direct Parent | Dibenzylbutane lignans |
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Alternative Parents | |
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Substituents | - Dibenzylbutane lignan skeleton
- Methoxyphenol
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Secondary alcohol
- Ether
- Aromatic alcohol
- Organic oxygen compound
- Alcohol
- 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 | 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 - 7-Hydroxysecoisolariciresinol 10V, Positive-QTOF | splash10-056r-0119000000-33c5ef9db54e3db29427 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxysecoisolariciresinol 20V, Positive-QTOF | splash10-0kdr-0579000000-e96c05e5ec07b0328cd3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxysecoisolariciresinol 40V, Positive-QTOF | splash10-00m3-6695000000-40fac8f5767668a2b8c5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxysecoisolariciresinol 10V, Negative-QTOF | splash10-00di-0009000000-be8ee933a1572212ac3a | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxysecoisolariciresinol 20V, Negative-QTOF | splash10-05fr-0019000000-833ed74c87d421684320 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxysecoisolariciresinol 40V, Negative-QTOF | splash10-05di-0349000000-c1972b505a95efc22de3 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxysecoisolariciresinol 10V, Positive-QTOF | splash10-056r-0239000000-81a8075e6fd5be9f55a1 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxysecoisolariciresinol 20V, Positive-QTOF | splash10-000i-0934000000-e13b61913cf814409b83 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxysecoisolariciresinol 40V, Positive-QTOF | splash10-000i-0931000000-c77b80d22dcf92c4ff51 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxysecoisolariciresinol 10V, Negative-QTOF | splash10-00di-0009000000-ee879ae9bfff147841e3 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxysecoisolariciresinol 20V, Negative-QTOF | splash10-05fr-0459000000-fe6ad833c48620868264 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxysecoisolariciresinol 40V, Negative-QTOF | splash10-05g0-0975000000-df71539225739337ac4f | 2021-10-21 | Wishart Lab | View Spectrum |
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