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 16:47:09 UTC |
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Update Date | 2021-09-22 16:47:09 UTC |
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HMDB ID | HMDB0301740 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 7-Oxomatairesinol |
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Description | 7-oxomatairesinol is a member of the class of compounds known as dibenzylbutyrolactone lignans. Dibenzylbutyrolactone lignans are lignan compounds containing a 3,4-dibenzyloxolan-2-one moiety. 7-oxomatairesinol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 7-oxomatairesinol can be found in sesame, which makes 7-oxomatairesinol a potential biomarker for the consumption of this food product. |
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Structure | COC1=CC(C[C@H]2COC(=O)C2C(=O)C2=CC=C(O)C(OC)=C2)=CC=C1O InChI=1S/C20H20O7/c1-25-16-8-11(3-5-14(16)21)7-13-10-27-20(24)18(13)19(23)12-4-6-15(22)17(9-12)26-2/h3-6,8-9,13,18,21-22H,7,10H2,1-2H3/t13-,18?/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H20O7 |
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Average Molecular Weight | 372.3686 |
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Monoisotopic Molecular Weight | 372.120902994 |
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IUPAC Name | (4R)-3-(4-hydroxy-3-methoxybenzoyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one |
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Traditional Name | (4R)-3-(4-hydroxy-3-methoxybenzoyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(C[C@H]2COC(=O)C2C(=O)C2=CC=C(O)C(OC)=C2)=CC=C1O |
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InChI Identifier | InChI=1S/C20H20O7/c1-25-16-8-11(3-5-14(16)21)7-13-10-27-20(24)18(13)19(23)12-4-6-15(22)17(9-12)26-2/h3-6,8-9,13,18,21-22H,7,10H2,1-2H3/t13-,18?/m0/s1 |
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InChI Key | IHQUAAXBXPJDEX-FVRDMJKUSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as dibenzylbutyrolactone lignans. These are lignan compounds containing a 3,4-dibenzyloxolan-2-one moiety. |
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Kingdom | Organic compounds |
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Super Class | Lignans, neolignans and related compounds |
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Class | Furanoid lignans |
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Sub Class | Tetrahydrofuran lignans |
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Direct Parent | Dibenzylbutyrolactone lignans |
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Alternative Parents | |
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Substituents | - Dibenzylbutyrolactone
- Lignan lactone
- Alkyl-phenylketone
- Methoxyphenol
- Phenylketone
- Anisole
- Benzoyl
- Phenoxy compound
- Phenol ether
- Aryl ketone
- Aryl alkyl ketone
- Methoxybenzene
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Benzenoid
- 1,3-dicarbonyl compound
- Monocyclic benzene moiety
- Gamma butyrolactone
- Tetrahydrofuran
- Lactone
- Ketone
- Carboxylic acid ester
- Oxacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Ether
- Organoheterocyclic compound
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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 | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesNot Available | Show more...
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