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 17:36:21 UTC |
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Update Date | 2022-03-07 02:52:31 UTC |
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HMDB ID | HMDB0030362 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Cavipetin B |
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Description | Cavipetin B belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. Based on a literature review a small amount of articles have been published on Cavipetin B. |
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Structure | C\C(CC\C=C(/C)CC\C=C(/C)COC(=O)\C=C\C(O)=O)=C/CC\C(C)=C\COC(=O)\C=C\C(O)=O InChI=1S/C28H38O8/c1-21(10-6-12-23(3)18-19-35-27(33)16-14-25(29)30)8-5-9-22(2)11-7-13-24(4)20-36-28(34)17-15-26(31)32/h9-10,13-18H,5-8,11-12,19-20H2,1-4H3,(H,29,30)(H,31,32)/b16-14+,17-15+,21-10+,22-9+,23-18+,24-13+ |
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Synonyms | Value | Source |
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Dehydrodivanillyl alcohol | HMDB | (2E)-4-{[(2E,6E,10E,14E)-16-{[(2E)-3-carboxyprop-2-enoyl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}-4-oxobut-2-enoate | Generator | Cavipetin b | MeSH |
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Chemical Formula | C28H38O8 |
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Average Molecular Weight | 502.5965 |
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Monoisotopic Molecular Weight | 502.256668192 |
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IUPAC Name | (2E)-4-{[(2E,6E,10E,14E)-16-{[(2E)-3-carboxyprop-2-enoyl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}-4-oxobut-2-enoic acid |
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Traditional Name | (2E)-4-{[(2E,6E,10E,14E)-16-{[(2E)-3-carboxyprop-2-enoyl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}-4-oxobut-2-enoic acid |
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CAS Registry Number | 128530-03-0 |
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SMILES | C\C(CC\C=C(/C)CC\C=C(/C)COC(=O)\C=C\C(O)=O)=C/CC\C(C)=C\COC(=O)\C=C\C(O)=O |
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InChI Identifier | InChI=1S/C28H38O8/c1-21(10-6-12-23(3)18-19-35-27(33)16-14-25(29)30)8-5-9-22(2)11-7-13-24(4)20-36-28(34)17-15-26(31)32/h9-10,13-18H,5-8,11-12,19-20H2,1-4H3,(H,29,30)(H,31,32)/b16-14+,17-15+,21-10+,22-9+,23-18+,24-13+ |
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InChI Key | AHOSPPOAEYRVLQ-WQNLBOQCSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Diterpenoids |
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Direct Parent | Acyclic diterpenoids |
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Alternative Parents | |
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Substituents | - Acyclic diterpenoid
- Tetracarboxylic acid or derivatives
- Fatty acid ester
- Fatty acyl
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic 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 | 86 - 87 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 2.7e-05 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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Cavipetin B,1TMS,isomer #1 | C/C(=C\CC/C(C)=C/COC(=O)/C=C/C(=O)O)CC/C=C(\C)CC/C=C(\C)COC(=O)/C=C/C(=O)O[Si](C)(C)C | 3862.1 | Semi standard non polar | 33892256 | Cavipetin B,1TMS,isomer #2 | C/C(=C\CC/C(C)=C/COC(=O)/C=C/C(=O)O[Si](C)(C)C)CC/C=C(\C)CC/C=C(\C)COC(=O)/C=C/C(=O)O | 3860.9 | Semi standard non polar | 33892256 | Cavipetin B,2TMS,isomer #1 | C/C(=C\CC/C(C)=C/COC(=O)/C=C/C(=O)O[Si](C)(C)C)CC/C=C(\C)CC/C=C(\C)COC(=O)/C=C/C(=O)O[Si](C)(C)C | 3704.5 | Semi standard non polar | 33892256 | Cavipetin B,1TBDMS,isomer #1 | C/C(=C\CC/C(C)=C/COC(=O)/C=C/C(=O)O)CC/C=C(\C)CC/C=C(\C)COC(=O)/C=C/C(=O)O[Si](C)(C)C(C)(C)C | 4086.8 | Semi standard non polar | 33892256 | Cavipetin B,1TBDMS,isomer #2 | C/C(=C\CC/C(C)=C/COC(=O)/C=C/C(=O)O[Si](C)(C)C(C)(C)C)CC/C=C(\C)CC/C=C(\C)COC(=O)/C=C/C(=O)O | 4087.4 | Semi standard non polar | 33892256 | Cavipetin B,2TBDMS,isomer #1 | C/C(=C\CC/C(C)=C/COC(=O)/C=C/C(=O)O[Si](C)(C)C(C)(C)C)CC/C=C(\C)CC/C=C(\C)COC(=O)/C=C/C(=O)O[Si](C)(C)C(C)(C)C | 4168.6 | 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 - Cavipetin B GC-MS (Non-derivatized) - 70eV, Positive | splash10-0002-9236100000-ee7ed2f8cc82a6504ed4 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cavipetin B GC-MS (2 TMS) - 70eV, Positive | splash10-00di-1829725000-311e49e858c0427204cb | 2017-10-06 | 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 - Cavipetin B 10V, Positive-QTOF | splash10-00kr-2007920000-4dfc48846e35f932a424 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cavipetin B 20V, Positive-QTOF | splash10-0072-5029500000-169ef411ab8a84997210 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cavipetin B 40V, Positive-QTOF | splash10-0002-6569000000-f14e408545ce97066179 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cavipetin B 10V, Negative-QTOF | splash10-0udj-9302570000-005af6624c8bbadfa088 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cavipetin B 20V, Negative-QTOF | splash10-014j-9602300000-39fa6f6fe074b88e5b9d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cavipetin B 40V, Negative-QTOF | splash10-014j-9301100000-ec785cb44d708c97a5e7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cavipetin B 10V, Positive-QTOF | splash10-000i-0039100000-c7367f1511accbfb70b8 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cavipetin B 20V, Positive-QTOF | splash10-000i-0097000000-a5654527564c3531f0c8 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cavipetin B 40V, Positive-QTOF | splash10-017j-1279000000-90144ccbb4479461d391 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cavipetin B 10V, Negative-QTOF | splash10-0i6r-4903410000-bc5595b7c3e566ce6aa7 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cavipetin B 20V, Negative-QTOF | splash10-00xr-9301200000-ec5225864cb1928d3bad | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cavipetin B 40V, Negative-QTOF | splash10-00xr-9402000000-18d6fa99c9a1589f07d7 | 2021-09-22 | Wishart Lab | View Spectrum |
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