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 20:41:29 UTC |
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Update Date | 2022-03-07 02:54:35 UTC |
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HMDB ID | HMDB0035683 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Dukunolide A |
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Description | 3-Hydroxy-1-phenyl-1-hexadecanone, also known as 1-benzoyl-2-pentadecanol, belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. 3-Hydroxy-1-phenyl-1-hexadecanone is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC12OC(=O)C3OC13C(C)(C)C(=O)C1(O)CC3=CCCC4(C)C(OC(=O)C(=C34)C21O)C1=COC=C1 InChI=1S/C26H26O9/c1-21(2)20(29)24(30)10-12-6-5-8-22(3)14(12)15(18(27)33-16(22)13-7-9-32-11-13)25(24,31)23(4)26(21)17(34-26)19(28)35-23/h6-7,9,11,16-17,30-31H,5,8,10H2,1-4H3 |
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Synonyms | Value | Source |
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1-Benzoyl-2-pentadecanol | HMDB | 1,1,1-trifluoro-2-Octanol | HMDB | 1,1,1-Trifluorooctan-2-ol | HMDB |
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Chemical Formula | C26H26O9 |
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Average Molecular Weight | 482.4792 |
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Monoisotopic Molecular Weight | 482.15768243 |
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IUPAC Name | 18-(furan-3-yl)-2,11-dihydroxy-3,9,9,17-tetramethyl-4,7,19-trioxahexacyclo[11.7.1.0²,¹¹.0³,⁸.0⁶,⁸.0¹⁷,²¹]henicosa-1(21),13-diene-5,10,20-trione |
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Traditional Name | 18-(furan-3-yl)-2,11-dihydroxy-3,9,9,17-tetramethyl-4,7,19-trioxahexacyclo[11.7.1.0²,¹¹.0³,⁸.0⁶,⁸.0¹⁷,²¹]henicosa-1(21),13-diene-5,10,20-trione |
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CAS Registry Number | 97804-04-1 |
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SMILES | CC12OC(=O)C3OC13C(C)(C)C(=O)C1(O)CC3=CCCC4(C)C(OC(=O)C(=C34)C21O)C1=COC=C1 |
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InChI Identifier | InChI=1S/C26H26O9/c1-21(2)20(29)24(30)10-12-6-5-8-22(3)14(12)15(18(27)33-16(22)13-7-9-32-11-13)25(24,31)23(4)26(21)17(34-26)19(28)35-23/h6-7,9,11,16-17,30-31H,5,8,10H2,1-4H3 |
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InChI Key | BATTZJIKLZSIAU-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty alcohols |
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Direct Parent | Long-chain fatty alcohols |
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Alternative Parents | |
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Substituents | - Alkyl-phenylketone
- Long chain fatty alcohol
- Butyrophenone
- Phenylketone
- Benzoyl
- Aryl alkyl ketone
- Aryl ketone
- Monocyclic benzene moiety
- Beta-hydroxy ketone
- Benzenoid
- Secondary alcohol
- Ketone
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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 | 279 - 281 °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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Dukunolide A,1TMS,isomer #1 | CC12CCC=C3CC4(O[Si](C)(C)C)C(=O)C(C)(C)C56OC5C(=O)OC6(C)C4(O)C(=C31)C(=O)OC2C1=COC=C1 | 3626.0 | Semi standard non polar | 33892256 | Dukunolide A,1TMS,isomer #2 | CC12CCC=C3CC4(O)C(=O)C(C)(C)C56OC5C(=O)OC6(C)C4(O[Si](C)(C)C)C(=C31)C(=O)OC2C1=COC=C1 | 3633.9 | Semi standard non polar | 33892256 | Dukunolide A,2TMS,isomer #1 | CC12CCC=C3CC4(O[Si](C)(C)C)C(=O)C(C)(C)C56OC5C(=O)OC6(C)C4(O[Si](C)(C)C)C(=C31)C(=O)OC2C1=COC=C1 | 3594.6 | Semi standard non polar | 33892256 | Dukunolide A,1TBDMS,isomer #1 | CC12CCC=C3CC4(O[Si](C)(C)C(C)(C)C)C(=O)C(C)(C)C56OC5C(=O)OC6(C)C4(O)C(=C31)C(=O)OC2C1=COC=C1 | 3875.7 | Semi standard non polar | 33892256 | Dukunolide A,1TBDMS,isomer #2 | CC12CCC=C3CC4(O)C(=O)C(C)(C)C56OC5C(=O)OC6(C)C4(O[Si](C)(C)C(C)(C)C)C(=C31)C(=O)OC2C1=COC=C1 | 3882.4 | Semi standard non polar | 33892256 | Dukunolide A,2TBDMS,isomer #1 | CC12CCC=C3CC4(O[Si](C)(C)C(C)(C)C)C(=O)C(C)(C)C56OC5C(=O)OC6(C)C4(O[Si](C)(C)C(C)(C)C)C(=C31)C(=O)OC2C1=COC=C1 | 4094.1 | 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 - Dukunolide A GC-MS (Non-derivatized) - 70eV, Positive | splash10-0f6w-9187700000-0c2a7c908194de1bc5f3 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dukunolide A GC-MS (2 TMS) - 70eV, Positive | splash10-002f-9500682000-d4a39e6552e42584c571 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dukunolide A GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dukunolide A GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dukunolide A GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dukunolide A GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dukunolide A GC-MS ("Dukunolide A,1TMS,#2" TMS) - 70eV, Positive | Not Available | 2021-10-14 | 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 - Dukunolide A 10V, Positive-QTOF | splash10-001i-0000900000-da8ac3e0960d9da6301a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dukunolide A 20V, Positive-QTOF | splash10-00lr-1001900000-a7a4ec4957242dee0a6b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dukunolide A 40V, Positive-QTOF | splash10-0002-7709200000-399347021ab16db3424a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dukunolide A 10V, Negative-QTOF | splash10-001r-0000900000-bd77068acce7dc5d8ed7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dukunolide A 20V, Negative-QTOF | splash10-01qi-1100900000-713c9a5813e43e4afe8b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dukunolide A 40V, Negative-QTOF | splash10-0aos-9806800000-317daa3f79d0b756a9b6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dukunolide A 10V, Negative-QTOF | splash10-001i-0000900000-e224776f4657f4af7bc6 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dukunolide A 20V, Negative-QTOF | splash10-001i-2001900000-7d43705e485ecb09784a | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dukunolide A 40V, Negative-QTOF | splash10-000i-2034900000-d50d05351d98039d86e2 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dukunolide A 10V, Positive-QTOF | splash10-001i-0000900000-0b0163d042220f372611 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dukunolide A 20V, Positive-QTOF | splash10-001i-1009800000-7a79187b060f7832fe21 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dukunolide A 40V, Positive-QTOF | splash10-000y-2590500000-7d4e6f2c065482024976 | 2021-09-25 | Wishart Lab | View Spectrum |
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