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 00:23:41 UTC |
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Update Date | 2022-03-07 02:56:03 UTC |
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HMDB ID | HMDB0039042 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (3'x,5'a,9'x,10'b)-O-(3-Hydroxy-6-oxo-7-drimen-11-yl)umbelliferone |
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Description | (3'x,5'a,9'x,10'b)-O-(3-Hydroxy-6-oxo-7-drimen-11-yl)umbelliferone belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one) (3'x,5'a,9'x,10'b)-O-(3-Hydroxy-6-oxo-7-drimen-11-yl)umbelliferone has been detected, but not quantified in, herbs and spices. This could make (3'X,5'a,9'X,10'b)-O-(3-hydroxy-6-oxo-7-drimen-11-yl)umbelliferone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (3'x,5'a,9'x,10'b)-O-(3-Hydroxy-6-oxo-7-drimen-11-yl)umbelliferone. |
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Structure | CC1=CC(=O)C2C(C)(C)C(O)CCC2(C)C1COC1=CC2=C(C=CC(=O)O2)C=C1 InChI=1S/C24H28O5/c1-14-11-18(25)22-23(2,3)20(26)9-10-24(22,4)17(14)13-28-16-7-5-15-6-8-21(27)29-19(15)12-16/h5-8,11-12,17,20,22,26H,9-10,13H2,1-4H3 |
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Synonyms | Not Available |
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Chemical Formula | C24H28O5 |
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Average Molecular Weight | 396.4761 |
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Monoisotopic Molecular Weight | 396.193674006 |
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IUPAC Name | 7-[(6-hydroxy-2,5,5,8a-tetramethyl-4-oxo-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)methoxy]-2H-chromen-2-one |
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Traditional Name | 7-[(6-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)methoxy]chromen-2-one |
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CAS Registry Number | Not Available |
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SMILES | CC1=CC(=O)C2C(C)(C)C(O)CCC2(C)C1COC1=CC2=C(C=CC(=O)O2)C=C1 |
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InChI Identifier | InChI=1S/C24H28O5/c1-14-11-18(25)22-23(2,3)20(26)9-10-24(22,4)17(14)13-28-16-7-5-15-6-8-21(27)29-19(15)12-16/h5-8,11-12,17,20,22,26H,9-10,13H2,1-4H3 |
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InChI Key | HIQLOIOGTRDMIW-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Coumarins and derivatives |
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Sub Class | Not Available |
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Direct Parent | Coumarins and derivatives |
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Alternative Parents | |
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Substituents | - Coumarin
- Benzopyran
- 1-benzopyran
- Alkyl aryl ether
- Pyranone
- Cyclohexenone
- Benzenoid
- Pyran
- Heteroaromatic compound
- Cyclic alcohol
- Ketone
- Lactone
- Secondary alcohol
- Organoheterocyclic compound
- Ether
- Oxacycle
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- Organooxygen compound
- Alcohol
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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 | |
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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 | 93 - 94 °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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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(3'x,5'a,9'x,10'b)-O-(3-Hydroxy-6-oxo-7-drimen-11-yl)umbelliferone,1TMS,isomer #1 | CC1=CC(=O)C2C(C)(C)C(O[Si](C)(C)C)CCC2(C)C1COC1=CC=C2C=CC(=O)OC2=C1 | 3602.5 | Semi standard non polar | 33892256 | (3'x,5'a,9'x,10'b)-O-(3-Hydroxy-6-oxo-7-drimen-11-yl)umbelliferone,1TMS,isomer #2 | CC1=CC(O[Si](C)(C)C)=C2C(C)(C)C(O)CCC2(C)C1COC1=CC=C2C=CC(=O)OC2=C1 | 3560.1 | Semi standard non polar | 33892256 | (3'x,5'a,9'x,10'b)-O-(3-Hydroxy-6-oxo-7-drimen-11-yl)umbelliferone,2TMS,isomer #1 | CC1=CC(O[Si](C)(C)C)=C2C(C)(C)C(O[Si](C)(C)C)CCC2(C)C1COC1=CC=C2C=CC(=O)OC2=C1 | 3499.9 | Semi standard non polar | 33892256 | (3'x,5'a,9'x,10'b)-O-(3-Hydroxy-6-oxo-7-drimen-11-yl)umbelliferone,2TMS,isomer #1 | CC1=CC(O[Si](C)(C)C)=C2C(C)(C)C(O[Si](C)(C)C)CCC2(C)C1COC1=CC=C2C=CC(=O)OC2=C1 | 3390.5 | Standard non polar | 33892256 | (3'x,5'a,9'x,10'b)-O-(3-Hydroxy-6-oxo-7-drimen-11-yl)umbelliferone,1TBDMS,isomer #1 | CC1=CC(=O)C2C(C)(C)C(O[Si](C)(C)C(C)(C)C)CCC2(C)C1COC1=CC=C2C=CC(=O)OC2=C1 | 3834.4 | Semi standard non polar | 33892256 | (3'x,5'a,9'x,10'b)-O-(3-Hydroxy-6-oxo-7-drimen-11-yl)umbelliferone,1TBDMS,isomer #2 | CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(C)(C)C(O)CCC2(C)C1COC1=CC=C2C=CC(=O)OC2=C1 | 3783.1 | Semi standard non polar | 33892256 | (3'x,5'a,9'x,10'b)-O-(3-Hydroxy-6-oxo-7-drimen-11-yl)umbelliferone,2TBDMS,isomer #1 | CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(C)(C)C(O[Si](C)(C)C(C)(C)C)CCC2(C)C1COC1=CC=C2C=CC(=O)OC2=C1 | 3938.7 | Semi standard non polar | 33892256 | (3'x,5'a,9'x,10'b)-O-(3-Hydroxy-6-oxo-7-drimen-11-yl)umbelliferone,2TBDMS,isomer #1 | CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(C)(C)C(O[Si](C)(C)C(C)(C)C)CCC2(C)C1COC1=CC=C2C=CC(=O)OC2=C1 | 3838.0 | Standard non polar | 33892256 |
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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'x,5'a,9'x,10'b)-O-(3-Hydroxy-6-oxo-7-drimen-11-yl)umbelliferone GC-MS (Non-derivatized) - 70eV, Positive | splash10-01ec-2229000000-fd958ac9beaa8244abba | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3'x,5'a,9'x,10'b)-O-(3-Hydroxy-6-oxo-7-drimen-11-yl)umbelliferone GC-MS (1 TMS) - 70eV, Positive | splash10-0uml-5341900000-752a054643c759592692 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3'x,5'a,9'x,10'b)-O-(3-Hydroxy-6-oxo-7-drimen-11-yl)umbelliferone 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'x,5'a,9'x,10'b)-O-(3-Hydroxy-6-oxo-7-drimen-11-yl)umbelliferone 10V, Positive-QTOF | splash10-004j-0029000000-c854135dd547f7f76137 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3'x,5'a,9'x,10'b)-O-(3-Hydroxy-6-oxo-7-drimen-11-yl)umbelliferone 20V, Positive-QTOF | splash10-01ti-0239000000-7eba8c7a32c14c8a2037 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3'x,5'a,9'x,10'b)-O-(3-Hydroxy-6-oxo-7-drimen-11-yl)umbelliferone 40V, Positive-QTOF | splash10-00kr-5932000000-b2dfae474655a109b3f5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3'x,5'a,9'x,10'b)-O-(3-Hydroxy-6-oxo-7-drimen-11-yl)umbelliferone 10V, Negative-QTOF | splash10-0002-0309000000-087fe04eec70f353e70e | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3'x,5'a,9'x,10'b)-O-(3-Hydroxy-6-oxo-7-drimen-11-yl)umbelliferone 20V, Negative-QTOF | splash10-03dj-0509000000-e0fc221ad3c96ca002f7 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3'x,5'a,9'x,10'b)-O-(3-Hydroxy-6-oxo-7-drimen-11-yl)umbelliferone 40V, Negative-QTOF | splash10-014i-1900000000-5a7c9a38abfa1781d7e8 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3'x,5'a,9'x,10'b)-O-(3-Hydroxy-6-oxo-7-drimen-11-yl)umbelliferone 10V, Negative-QTOF | splash10-0002-0009000000-8ec977be731bb6a0a791 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3'x,5'a,9'x,10'b)-O-(3-Hydroxy-6-oxo-7-drimen-11-yl)umbelliferone 20V, Negative-QTOF | splash10-03dj-0928000000-a0446c7cb21fd0efa763 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3'x,5'a,9'x,10'b)-O-(3-Hydroxy-6-oxo-7-drimen-11-yl)umbelliferone 40V, Negative-QTOF | splash10-0159-0902000000-3f64e44e5184c05bcb1b | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3'x,5'a,9'x,10'b)-O-(3-Hydroxy-6-oxo-7-drimen-11-yl)umbelliferone 10V, Positive-QTOF | splash10-03dj-0539000000-fe4f278f89b3257aeb38 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3'x,5'a,9'x,10'b)-O-(3-Hydroxy-6-oxo-7-drimen-11-yl)umbelliferone 20V, Positive-QTOF | splash10-02di-0649000000-74f1a07233e8afbe2468 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3'x,5'a,9'x,10'b)-O-(3-Hydroxy-6-oxo-7-drimen-11-yl)umbelliferone 40V, Positive-QTOF | splash10-0btc-5941000000-98b7e646163723da3443 | 2021-09-25 | Wishart Lab | View Spectrum |
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