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 17:42:47 UTC |
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Update Date | 2022-03-07 02:52:57 UTC |
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HMDB ID | HMDB0031385 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (±)-Dulciol E |
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Description | (±)-Dulciol E belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. Based on a literature review very few articles have been published on (±)-Dulciol E. |
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Structure | CC1OC2=C3C(=O)C4=C(OC3=C(O)C=C2C1(C)C)C(O)=CC=C4 InChI=1S/C18H16O5/c1-8-18(2,3)10-7-12(20)17-13(16(10)22-8)14(21)9-5-4-6-11(19)15(9)23-17/h4-8,19-20H,1-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C18H16O5 |
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Average Molecular Weight | 312.3166 |
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Monoisotopic Molecular Weight | 312.099773622 |
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IUPAC Name | 5,7-dihydroxy-2,3,3-trimethyl-2H,3H,11H-furo[2,3-a]xanthen-11-one |
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Traditional Name | 5,7-dihydroxy-2,3,3-trimethyl-2H-furo[2,3-a]xanthen-11-one |
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CAS Registry Number | 175617-27-3 |
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SMILES | CC1OC2=C3C(=O)C4=C(OC3=C(O)C=C2C1(C)C)C(O)=CC=C4 |
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InChI Identifier | InChI=1S/C18H16O5/c1-8-18(2,3)10-7-12(20)17-13(16(10)22-8)14(21)9-5-4-6-11(19)15(9)23-17/h4-8,19-20H,1-3H3 |
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InChI Key | WJPITGSTUAHZBK-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzopyrans |
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Sub Class | 1-benzopyrans |
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Direct Parent | Xanthones |
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Alternative Parents | |
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Substituents | - Xanthone
- Chromone
- Coumaran
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Pyranone
- Pyran
- Benzenoid
- Heteroaromatic compound
- Vinylogous ester
- Ether
- Oxacycle
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- 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 | 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 | 0.3 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 | |
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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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(??)-Dulciol E,1TMS,isomer #1 | CC1OC2=C(C=C(O[Si](C)(C)C)C3=C2C(=O)C2=CC=CC(O)=C2O3)C1(C)C | 2989.1 | Semi standard non polar | 33892256 | (??)-Dulciol E,1TMS,isomer #2 | CC1OC2=C(C=C(O)C3=C2C(=O)C2=CC=CC(O[Si](C)(C)C)=C2O3)C1(C)C | 2970.8 | Semi standard non polar | 33892256 | (??)-Dulciol E,2TMS,isomer #1 | CC1OC2=C(C=C(O[Si](C)(C)C)C3=C2C(=O)C2=CC=CC(O[Si](C)(C)C)=C2O3)C1(C)C | 3063.3 | Semi standard non polar | 33892256 | (??)-Dulciol E,1TBDMS,isomer #1 | CC1OC2=C(C=C(O[Si](C)(C)C(C)(C)C)C3=C2C(=O)C2=CC=CC(O)=C2O3)C1(C)C | 3238.0 | Semi standard non polar | 33892256 | (??)-Dulciol E,1TBDMS,isomer #2 | CC1OC2=C(C=C(O)C3=C2C(=O)C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2O3)C1(C)C | 3207.0 | Semi standard non polar | 33892256 | (??)-Dulciol E,2TBDMS,isomer #1 | CC1OC2=C(C=C(O[Si](C)(C)C(C)(C)C)C3=C2C(=O)C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2O3)C1(C)C | 3529.1 | Semi 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 - (±)-Dulciol E GC-MS (Non-derivatized) - 70eV, Positive | splash10-001i-0290000000-cd91827cfa3cd0a0904a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (±)-Dulciol E GC-MS (2 TMS) - 70eV, Positive | splash10-007o-5359600000-f9c5f0024e09255ad076 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (±)-Dulciol E 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 - (±)-Dulciol E 10V, Positive-QTOF | splash10-03di-0019000000-19ccbd960377f36e4a0a | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-Dulciol E 20V, Positive-QTOF | splash10-03di-0096000000-3321a93535dc24d1262e | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-Dulciol E 40V, Positive-QTOF | splash10-014r-9570000000-58205266091a7704faa7 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-Dulciol E 10V, Negative-QTOF | splash10-03di-0009000000-c2274bc14e035f01aa93 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-Dulciol E 20V, Negative-QTOF | splash10-03di-0019000000-814c4184765d99f03aaa | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-Dulciol E 40V, Negative-QTOF | splash10-00kr-7970000000-2296b2a2da53a95e3b02 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-Dulciol E 10V, Negative-QTOF | splash10-03di-0009000000-a968dea78994eb63447d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-Dulciol E 20V, Negative-QTOF | splash10-03di-0029000000-5e6eff905389f4060f26 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-Dulciol E 40V, Negative-QTOF | splash10-00kg-2390000000-a917eb022f7c792d9cc0 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-Dulciol E 10V, Positive-QTOF | splash10-03di-0009000000-0c9c5e8761c67e87c624 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-Dulciol E 20V, Positive-QTOF | splash10-03di-0039000000-6d78268c99f601b9f287 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-Dulciol E 40V, Positive-QTOF | splash10-000i-0190000000-3b407c7fdeaccbcea7a2 | 2021-09-22 | Wishart Lab | View Spectrum |
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