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 17:47:04 UTC |
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Update Date | 2022-03-07 02:53:12 UTC |
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HMDB ID | HMDB0031992 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Dulxanthone A |
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Description | Dulxanthone A belongs to the class of organic compounds known as 4-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 4-position. Xanthone is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring that carries a ketone group. Based on a literature review very few articles have been published on Dulxanthone A. |
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Structure | COC1=C(CC=C(C)C)C2=C(C(O)=C1)C(=O)C1=C(O2)C(O)=C(O)C=C1 InChI=1S/C19H18O6/c1-9(2)4-5-10-14(24-3)8-13(21)15-16(22)11-6-7-12(20)17(23)19(11)25-18(10)15/h4,6-8,20-21,23H,5H2,1-3H3 |
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Synonyms | Value | Source |
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1,5,6-Trihydroxy-3-methoxy-4-prenylxanthone | HMDB |
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Chemical Formula | C19H18O6 |
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Average Molecular Weight | 342.3426 |
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Monoisotopic Molecular Weight | 342.110338308 |
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IUPAC Name | 1,5,6-trihydroxy-3-methoxy-4-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one |
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Traditional Name | 1,5,6-trihydroxy-3-methoxy-4-(3-methylbut-2-en-1-yl)xanthen-9-one |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(CC=C(C)C)C2=C(C(O)=C1)C(=O)C1=C(O2)C(O)=C(O)C=C1 |
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InChI Identifier | InChI=1S/C19H18O6/c1-9(2)4-5-10-14(24-3)8-13(21)15-16(22)11-6-7-12(20)17(23)19(11)25-18(10)15/h4,6-8,20-21,23H,5H2,1-3H3 |
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InChI Key | RSXHTPBQFVJEBZ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 4-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 4-position. Xanthone is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring that carries a ketone group. |
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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 | 4-prenylated xanthones |
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Alternative Parents | |
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Substituents | - 4-prenylated xanthone
- Chromone
- Anisole
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Pyranone
- Pyran
- Benzenoid
- Heteroaromatic compound
- Vinylogous acid
- Polyol
- Ether
- Oxacycle
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- 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 | 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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Dulxanthone A,1TMS,isomer #1 | COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC=C(O)C(O)=C3OC2=C1CC=C(C)C | 3226.8 | Semi standard non polar | 33892256 | Dulxanthone A,1TMS,isomer #2 | COC1=CC(O)=C2C(=O)C3=CC=C(O)C(O[Si](C)(C)C)=C3OC2=C1CC=C(C)C | 3178.3 | Semi standard non polar | 33892256 | Dulxanthone A,1TMS,isomer #3 | COC1=CC(O)=C2C(=O)C3=CC=C(O[Si](C)(C)C)C(O)=C3OC2=C1CC=C(C)C | 3244.6 | Semi standard non polar | 33892256 | Dulxanthone A,2TMS,isomer #1 | COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC=C(O[Si](C)(C)C)C(O)=C3OC2=C1CC=C(C)C | 3141.8 | Semi standard non polar | 33892256 | Dulxanthone A,2TMS,isomer #2 | COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC=C(O)C(O[Si](C)(C)C)=C3OC2=C1CC=C(C)C | 3107.0 | Semi standard non polar | 33892256 | Dulxanthone A,2TMS,isomer #3 | COC1=CC(O)=C2C(=O)C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3OC2=C1CC=C(C)C | 3090.5 | Semi standard non polar | 33892256 | Dulxanthone A,3TMS,isomer #1 | COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3OC2=C1CC=C(C)C | 3064.2 | Semi standard non polar | 33892256 | Dulxanthone A,1TBDMS,isomer #1 | COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC=C(O)C(O)=C3OC2=C1CC=C(C)C | 3453.8 | Semi standard non polar | 33892256 | Dulxanthone A,1TBDMS,isomer #2 | COC1=CC(O)=C2C(=O)C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3OC2=C1CC=C(C)C | 3410.5 | Semi standard non polar | 33892256 | Dulxanthone A,1TBDMS,isomer #3 | COC1=CC(O)=C2C(=O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3OC2=C1CC=C(C)C | 3465.1 | Semi standard non polar | 33892256 | Dulxanthone A,2TBDMS,isomer #1 | COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3OC2=C1CC=C(C)C | 3633.3 | Semi standard non polar | 33892256 | Dulxanthone A,2TBDMS,isomer #2 | COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3OC2=C1CC=C(C)C | 3586.1 | Semi standard non polar | 33892256 | Dulxanthone A,2TBDMS,isomer #3 | COC1=CC(O)=C2C(=O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3OC2=C1CC=C(C)C | 3556.2 | Semi standard non polar | 33892256 | Dulxanthone A,3TBDMS,isomer #1 | COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3OC2=C1CC=C(C)C | 3725.8 | 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 - Dulxanthone A GC-MS (Non-derivatized) - 70eV, Positive | splash10-03fr-1069000000-fca991e0ffeb2a497b91 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dulxanthone A GC-MS (3 TMS) - 70eV, Positive | splash10-0006-2030490000-6a6aaef61e07c66cb38f | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dulxanthone A 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 - Dulxanthone A 10V, Positive-QTOF | splash10-0006-0019000000-52df77bf085ff6f928d0 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dulxanthone A 20V, Positive-QTOF | splash10-00ku-4079000000-f0f55d23876ced20801d | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dulxanthone A 40V, Positive-QTOF | splash10-0ldi-8491000000-481cab0653723c6f9f8e | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dulxanthone A 10V, Negative-QTOF | splash10-0006-0009000000-d397ec0477affea3428f | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dulxanthone A 20V, Negative-QTOF | splash10-0006-0039000000-416617be3d4f350f4b42 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dulxanthone A 40V, Negative-QTOF | splash10-0a4i-1931000000-a0ab99db961e1bd807fc | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dulxanthone A 10V, Negative-QTOF | splash10-0006-0009000000-edf2ae836bcd1598e9ed | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dulxanthone A 20V, Negative-QTOF | splash10-0006-0009000000-0b3cd44c60e632dc5d98 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dulxanthone A 40V, Negative-QTOF | splash10-053l-0193000000-022d42ec7f00f9b7f5db | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dulxanthone A 10V, Positive-QTOF | splash10-0006-0009000000-64ce196904b844e80563 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dulxanthone A 20V, Positive-QTOF | splash10-0006-0029000000-d03615345e756a4a2c5d | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dulxanthone A 40V, Positive-QTOF | splash10-0abc-2691000000-7e9620d44a7a3cdd3d44 | 2021-09-25 | Wishart Lab | View Spectrum |
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