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 17:34:02 UTC |
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Update Date | 2022-03-07 02:52:23 UTC |
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HMDB ID | HMDB0029990 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Dulciol A |
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Description | Dulciol A belongs to the class of organic compounds known as 8-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 8-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 Dulciol A. |
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Structure | CC(C)=CCC\C(C)=C\CC1=C(O)C(O)=C(CC=C(C)C)C2=C1OC1=C(C(O)=CC(O)=C1)C2=O InChI=1S/C28H32O6/c1-15(2)7-6-8-17(5)10-12-20-26(32)25(31)19(11-9-16(3)4)23-27(33)24-21(30)13-18(29)14-22(24)34-28(20)23/h7,9-10,13-14,29-32H,6,8,11-12H2,1-5H3/b17-10+ |
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Synonyms | Value | Source |
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4-Geranyl-2,3,6,8-tetrahydroxy-1-prenylxanthone | HMDB |
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Chemical Formula | C28H32O6 |
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Average Molecular Weight | 464.5501 |
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Monoisotopic Molecular Weight | 464.219888756 |
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IUPAC Name | 4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,3,6,8-tetrahydroxy-1-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one |
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Traditional Name | 4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,3,6,8-tetrahydroxy-1-(3-methylbut-2-en-1-yl)xanthen-9-one |
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CAS Registry Number | 175617-23-9 |
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SMILES | CC(C)=CCC\C(C)=C\CC1=C(O)C(O)=C(CC=C(C)C)C2=C1OC1=C(C(O)=CC(O)=C1)C2=O |
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InChI Identifier | InChI=1S/C28H32O6/c1-15(2)7-6-8-17(5)10-12-20-26(32)25(31)19(11-9-16(3)4)23-27(33)24-21(30)13-18(29)14-22(24)34-28(20)23/h7,9-10,13-14,29-32H,6,8,11-12H2,1-5H3/b17-10+ |
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InChI Key | GPHYDWLQZOOUFR-LICLKQGHSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 8-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 8-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 | 8-prenylated xanthones |
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Alternative Parents | |
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Substituents | - 4-prenylated xanthone
- 8-prenylated xanthone
- Chromone
- Aromatic monoterpenoid
- Monoterpenoid
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Pyranone
- Pyran
- Benzenoid
- Heteroaromatic compound
- Vinylogous acid
- Polyol
- Oxacycle
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- 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 | 1.8e-06 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 A,1TMS,isomer #1 | CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C)C(O)=C(CC=C(C)C)C2=C1OC1=CC(O)=CC(O)=C1C2=O | 3819.5 | Semi standard non polar | 33892256 | Dulciol A,1TMS,isomer #2 | CC(C)=CCC/C(C)=C/CC1=C(O)C(O[Si](C)(C)C)=C(CC=C(C)C)C2=C1OC1=CC(O)=CC(O)=C1C2=O | 3824.7 | Semi standard non polar | 33892256 | Dulciol A,1TMS,isomer #3 | CC(C)=CCC/C(C)=C/CC1=C(O)C(O)=C(CC=C(C)C)C2=C1OC1=CC(O)=CC(O[Si](C)(C)C)=C1C2=O | 3878.8 | Semi standard non polar | 33892256 | Dulciol A,1TMS,isomer #4 | CC(C)=CCC/C(C)=C/CC1=C(O)C(O)=C(CC=C(C)C)C2=C1OC1=CC(O[Si](C)(C)C)=CC(O)=C1C2=O | 3907.2 | Semi standard non polar | 33892256 | Dulciol A,2TMS,isomer #1 | CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(CC=C(C)C)C2=C1OC1=CC(O)=CC(O)=C1C2=O | 3714.0 | Semi standard non polar | 33892256 | Dulciol A,2TMS,isomer #2 | CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C)C(O)=C(CC=C(C)C)C2=C1OC1=CC(O)=CC(O[Si](C)(C)C)=C1C2=O | 3713.7 | Semi standard non polar | 33892256 | Dulciol A,2TMS,isomer #3 | CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C)C(O)=C(CC=C(C)C)C2=C1OC1=CC(O[Si](C)(C)C)=CC(O)=C1C2=O | 3758.1 | Semi standard non polar | 33892256 | Dulciol A,2TMS,isomer #4 | CC(C)=CCC/C(C)=C/CC1=C(O)C(O[Si](C)(C)C)=C(CC=C(C)C)C2=C1OC1=CC(O)=CC(O[Si](C)(C)C)=C1C2=O | 3706.2 | Semi standard non polar | 33892256 | Dulciol A,2TMS,isomer #5 | CC(C)=CCC/C(C)=C/CC1=C(O)C(O[Si](C)(C)C)=C(CC=C(C)C)C2=C1OC1=CC(O[Si](C)(C)C)=CC(O)=C1C2=O | 3751.7 | Semi standard non polar | 33892256 | Dulciol A,2TMS,isomer #6 | CC(C)=CCC/C(C)=C/CC1=C(O)C(O)=C(CC=C(C)C)C2=C1OC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C2=O | 3798.6 | Semi standard non polar | 33892256 | Dulciol A,3TMS,isomer #1 | CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(CC=C(C)C)C2=C1OC1=CC(O)=CC(O[Si](C)(C)C)=C1C2=O | 3640.4 | Semi standard non polar | 33892256 | Dulciol A,3TMS,isomer #2 | CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(CC=C(C)C)C2=C1OC1=CC(O[Si](C)(C)C)=CC(O)=C1C2=O | 3671.4 | Semi standard non polar | 33892256 | Dulciol A,3TMS,isomer #3 | CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C)C(O)=C(CC=C(C)C)C2=C1OC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C2=O | 3713.8 | Semi standard non polar | 33892256 | Dulciol A,3TMS,isomer #4 | CC(C)=CCC/C(C)=C/CC1=C(O)C(O[Si](C)(C)C)=C(CC=C(C)C)C2=C1OC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C2=O | 3716.5 | Semi standard non polar | 33892256 | Dulciol A,4TMS,isomer #1 | CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(CC=C(C)C)C2=C1OC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C2=O | 3691.9 | Semi standard non polar | 33892256 | Dulciol A,1TBDMS,isomer #1 | CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C(C)(C)C)C(O)=C(CC=C(C)C)C2=C1OC1=CC(O)=CC(O)=C1C2=O | 4036.3 | Semi standard non polar | 33892256 | Dulciol A,1TBDMS,isomer #2 | CC(C)=CCC/C(C)=C/CC1=C(O)C(O[Si](C)(C)C(C)(C)C)=C(CC=C(C)C)C2=C1OC1=CC(O)=CC(O)=C1C2=O | 4039.9 | Semi standard non polar | 33892256 | Dulciol A,1TBDMS,isomer #3 | CC(C)=CCC/C(C)=C/CC1=C(O)C(O)=C(CC=C(C)C)C2=C1OC1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1C2=O | 4093.0 | Semi standard non polar | 33892256 | Dulciol A,1TBDMS,isomer #4 | CC(C)=CCC/C(C)=C/CC1=C(O)C(O)=C(CC=C(C)C)C2=C1OC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C1C2=O | 4125.9 | Semi standard non polar | 33892256 | Dulciol A,2TBDMS,isomer #1 | CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(CC=C(C)C)C2=C1OC1=CC(O)=CC(O)=C1C2=O | 4177.5 | Semi standard non polar | 33892256 | Dulciol A,2TBDMS,isomer #2 | CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C(C)(C)C)C(O)=C(CC=C(C)C)C2=C1OC1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1C2=O | 4156.9 | Semi standard non polar | 33892256 | Dulciol A,2TBDMS,isomer #3 | CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C(C)(C)C)C(O)=C(CC=C(C)C)C2=C1OC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C1C2=O | 4211.7 | Semi standard non polar | 33892256 | Dulciol A,2TBDMS,isomer #4 | CC(C)=CCC/C(C)=C/CC1=C(O)C(O[Si](C)(C)C(C)(C)C)=C(CC=C(C)C)C2=C1OC1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1C2=O | 4155.1 | Semi standard non polar | 33892256 | Dulciol A,2TBDMS,isomer #5 | CC(C)=CCC/C(C)=C/CC1=C(O)C(O[Si](C)(C)C(C)(C)C)=C(CC=C(C)C)C2=C1OC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C1C2=O | 4204.1 | Semi standard non polar | 33892256 | Dulciol A,2TBDMS,isomer #6 | CC(C)=CCC/C(C)=C/CC1=C(O)C(O)=C(CC=C(C)C)C2=C1OC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1C2=O | 4253.2 | Semi standard non polar | 33892256 | Dulciol A,3TBDMS,isomer #1 | CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(CC=C(C)C)C2=C1OC1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1C2=O | 4248.7 | Semi standard non polar | 33892256 | Dulciol A,3TBDMS,isomer #2 | CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(CC=C(C)C)C2=C1OC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C1C2=O | 4291.0 | Semi standard non polar | 33892256 | Dulciol A,3TBDMS,isomer #3 | CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C(C)(C)C)C(O)=C(CC=C(C)C)C2=C1OC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1C2=O | 4362.9 | Semi standard non polar | 33892256 | Dulciol A,3TBDMS,isomer #4 | CC(C)=CCC/C(C)=C/CC1=C(O)C(O[Si](C)(C)C(C)(C)C)=C(CC=C(C)C)C2=C1OC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1C2=O | 4368.6 | 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 A GC-MS (Non-derivatized) - 70eV, Positive | splash10-00kb-6209700000-898ea40dc4d19bb2011d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dulciol A GC-MS (3 TMS) - 70eV, Positive | splash10-014i-2000019000-55c241872b14c697a118 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dulciol A GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dulciol 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 - Dulciol A 10V, Negative-QTOF | splash10-03di-0000900000-c25d03b003ee5608925e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dulciol A 20V, Negative-QTOF | splash10-03di-0002900000-de71a98183522f336f7f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dulciol A 40V, Negative-QTOF | splash10-0005-1119600000-f01e085373de6928821f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dulciol A 10V, Negative-QTOF | splash10-03di-0000900000-c2f336ffe0bfffbff616 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dulciol A 20V, Negative-QTOF | splash10-03dj-0009700000-e3d677a4cca23e503363 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dulciol A 40V, Negative-QTOF | splash10-004s-0019200000-e331dafa395e9bd1ccd3 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dulciol A 10V, Positive-QTOF | splash10-014i-0101900000-f4a502eab98acebf6305 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dulciol A 20V, Positive-QTOF | splash10-060d-4709800000-5ba72bc3dcbbee47d02a | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dulciol A 40V, Positive-QTOF | splash10-0gb9-9313100000-e94335b4c5d518e354ba | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dulciol A 10V, Positive-QTOF | splash10-014i-0001900000-4a93807351c19ee27321 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dulciol A 20V, Positive-QTOF | splash10-000f-2039400000-47f2728346b19b5a38de | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dulciol A 40V, Positive-QTOF | splash10-0080-2097000000-f06e72e5e2074f4de7d6 | 2021-09-22 | Wishart Lab | View Spectrum |
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