Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:51:26 UTC |
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Update Date | 2022-03-07 02:53:27 UTC |
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HMDB ID | HMDB0032728 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Cubebininolide |
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Description | Cubebininolide belongs to the class of organic compounds known as dibenzylbutyrolactone lignans. These are lignan compounds containing a 3,4-dibenzyloxolan-2-one moiety. Cubebininolide has been detected, but not quantified in, herbs and spices. This could make cubebininolide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cubebininolide. |
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Structure | COC1=CC(CC2COC(=O)C2CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC InChI=1S/C24H30O8/c1-26-18-9-14(10-19(27-2)22(18)30-5)7-16-13-32-24(25)17(16)8-15-11-20(28-3)23(31-6)21(12-15)29-4/h9-12,16-17H,7-8,13H2,1-6H3 |
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Synonyms | Value | Source |
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3,3',4,4',5,5'-Hexamethoxylignan-9,9'-olide | HMDB | Cordigerin | HMDB |
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Chemical Formula | C24H30O8 |
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Average Molecular Weight | 446.4902 |
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Monoisotopic Molecular Weight | 446.194067936 |
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IUPAC Name | 3,4-bis[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one |
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Traditional Name | 3,4-bis[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one |
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CAS Registry Number | 93395-16-5 |
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SMILES | COC1=CC(CC2COC(=O)C2CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC |
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InChI Identifier | InChI=1S/C24H30O8/c1-26-18-9-14(10-19(27-2)22(18)30-5)7-16-13-32-24(25)17(16)8-15-11-20(28-3)23(31-6)21(12-15)29-4/h9-12,16-17H,7-8,13H2,1-6H3 |
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InChI Key | VUNCHONBJWJYID-UHFFFAOYSA-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
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- Alkyl aryl ether
- Monocyclic benzene moiety
- Gamma butyrolactone
- Benzenoid
- Tetrahydrofuran
- Carboxylic acid ester
- Lactone
- Organoheterocyclic compound
- Ether
- Oxacycle
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organooxygen compound
- 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 | |
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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 IndicesUnderivatized |
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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 - Cubebininolide GC-MS (Non-derivatized) - 70eV, Positive | splash10-001i-1950800000-e9e5f9963eea926d9050 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cubebininolide 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 - Cubebininolide 10V, Positive-QTOF | splash10-0002-0021900000-bbb63571bff86a7c6b70 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cubebininolide 20V, Positive-QTOF | splash10-0kvk-0194800000-a4a74d2a684a5850c6fc | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cubebininolide 40V, Positive-QTOF | splash10-052g-0933000000-a7f8c697bed74c1e5a83 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cubebininolide 10V, Negative-QTOF | splash10-0002-0000900000-328eac5fe1ede0d5bff8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cubebininolide 20V, Negative-QTOF | splash10-0f92-0004900000-98fa841bb523d2920f76 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cubebininolide 40V, Negative-QTOF | splash10-00tf-0009100000-7d605958c75cdeb5a68e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cubebininolide 10V, Negative-QTOF | splash10-0002-0000900000-5fa608622ec40428d9bd | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cubebininolide 20V, Negative-QTOF | splash10-01p2-0007900000-38ea091b72df93d571ef | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cubebininolide 40V, Negative-QTOF | splash10-0w29-0229200000-eb35551d191b9a1f0ed9 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cubebininolide 10V, Positive-QTOF | splash10-0002-0010900000-6b489a1d120d523bc6e4 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cubebininolide 20V, Positive-QTOF | splash10-002b-0251900000-bda7f8dfaa73d58e4452 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cubebininolide 40V, Positive-QTOF | splash10-0kai-0559300000-1465d13312a70a3e8240 | 2021-09-24 | Wishart Lab | View Spectrum |
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