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 21:55:09 UTC |
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Update Date | 2022-03-07 02:55:02 UTC |
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HMDB ID | HMDB0036747 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | ent-7-Oxo-8(14),15-pimaradien-19-oic acid |
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Description | ent-7-Oxo-8(14),15-pimaradien-19-oic acid belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review a small amount of articles have been published on ent-7-Oxo-8(14),15-pimaradien-19-oic acid. |
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Structure | CC1(CCC2C(=C1)C(=O)CC1C2(C)CCCC1(C)C(O)=O)C=C InChI=1S/C20H28O3/c1-5-18(2)10-7-14-13(12-18)15(21)11-16-19(14,3)8-6-9-20(16,4)17(22)23/h5,12,14,16H,1,6-11H2,2-4H3,(H,22,23) |
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Synonyms | Value | Source |
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ent-7-oxo-8(14),15-Pimaradien-19-Oate | Generator | 7-Ethenyl-1,4a,7-trimethyl-9-oxo-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene-1-carboxylate | HMDB |
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Chemical Formula | C20H28O3 |
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Average Molecular Weight | 316.4345 |
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Monoisotopic Molecular Weight | 316.203844762 |
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IUPAC Name | 7-ethenyl-1,4a,7-trimethyl-9-oxo-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene-1-carboxylic acid |
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Traditional Name | 7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid |
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CAS Registry Number | 23807-90-1 |
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SMILES | CC1(CCC2C(=C1)C(=O)CC1C2(C)CCCC1(C)C(O)=O)C=C |
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InChI Identifier | InChI=1S/C20H28O3/c1-5-18(2)10-7-14-13(12-18)15(21)11-16-19(14,3)8-6-9-20(16,4)17(22)23/h5,12,14,16H,1,6-11H2,2-4H3,(H,22,23) |
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InChI Key | TWQIAJPCUCIDQX-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. |
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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 | Diterpenoids |
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Alternative Parents | |
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Substituents | - Pimarane diterpenoid
- Diterpenoid
- Phenanthrene
- Hydrophenanthrene
- Ketone
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic 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 | 247 - 243 °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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ent-7-Oxo-8(14),15-pimaradien-19-oic acid,1TMS,isomer #1 | C=CC1(C)C=C2C(=O)CC3C(C)(C(=O)O[Si](C)(C)C)CCCC3(C)C2CC1 | 2469.7 | Semi standard non polar | 33892256 | ent-7-Oxo-8(14),15-pimaradien-19-oic acid,1TMS,isomer #2 | C=CC1(C)C=C2C(O[Si](C)(C)C)=CC3C(C)(C(=O)O)CCCC3(C)C2CC1 | 2610.9 | Semi standard non polar | 33892256 | ent-7-Oxo-8(14),15-pimaradien-19-oic acid,2TMS,isomer #1 | C=CC1(C)C=C2C(O[Si](C)(C)C)=CC3C(C)(C(=O)O[Si](C)(C)C)CCCC3(C)C2CC1 | 2498.6 | Semi standard non polar | 33892256 | ent-7-Oxo-8(14),15-pimaradien-19-oic acid,2TMS,isomer #1 | C=CC1(C)C=C2C(O[Si](C)(C)C)=CC3C(C)(C(=O)O[Si](C)(C)C)CCCC3(C)C2CC1 | 2409.2 | Standard non polar | 33892256 | ent-7-Oxo-8(14),15-pimaradien-19-oic acid,1TBDMS,isomer #1 | C=CC1(C)C=C2C(=O)CC3C(C)(C(=O)O[Si](C)(C)C(C)(C)C)CCCC3(C)C2CC1 | 2732.5 | Semi standard non polar | 33892256 | ent-7-Oxo-8(14),15-pimaradien-19-oic acid,1TBDMS,isomer #2 | C=CC1(C)C=C2C(O[Si](C)(C)C(C)(C)C)=CC3C(C)(C(=O)O)CCCC3(C)C2CC1 | 2849.0 | Semi standard non polar | 33892256 | ent-7-Oxo-8(14),15-pimaradien-19-oic acid,2TBDMS,isomer #1 | C=CC1(C)C=C2C(O[Si](C)(C)C(C)(C)C)=CC3C(C)(C(=O)O[Si](C)(C)C(C)(C)C)CCCC3(C)C2CC1 | 2972.3 | Semi standard non polar | 33892256 | ent-7-Oxo-8(14),15-pimaradien-19-oic acid,2TBDMS,isomer #1 | C=CC1(C)C=C2C(O[Si](C)(C)C(C)(C)C)=CC3C(C)(C(=O)O[Si](C)(C)C(C)(C)C)CCCC3(C)C2CC1 | 2813.2 | 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 - ent-7-Oxo-8(14),15-pimaradien-19-oic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0udi-0794000000-ddc96929ca6d5c0e39d8 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - ent-7-Oxo-8(14),15-pimaradien-19-oic acid GC-MS (1 TMS) - 70eV, Positive | splash10-00di-6269000000-5b9091cdf94ef95f2a79 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - ent-7-Oxo-8(14),15-pimaradien-19-oic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - ent-7-Oxo-8(14),15-pimaradien-19-oic acid 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 - ent-7-Oxo-8(14),15-pimaradien-19-oic acid 10V, Positive-QTOF | splash10-00kb-1095000000-ac57c16d572c3305b7ef | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - ent-7-Oxo-8(14),15-pimaradien-19-oic acid 20V, Positive-QTOF | splash10-0fka-5291000000-b1d069c6f0525aecc9e2 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - ent-7-Oxo-8(14),15-pimaradien-19-oic acid 40V, Positive-QTOF | splash10-0udi-9120000000-4ad13e9bd13a12479aec | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - ent-7-Oxo-8(14),15-pimaradien-19-oic acid 10V, Negative-QTOF | splash10-014i-0059000000-e8eacf55277da6db08c3 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - ent-7-Oxo-8(14),15-pimaradien-19-oic acid 20V, Negative-QTOF | splash10-00xr-0093000000-6342531ae2ff7f849719 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - ent-7-Oxo-8(14),15-pimaradien-19-oic acid 40V, Negative-QTOF | splash10-052e-2090000000-aa72dc5d503a40bd5b70 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - ent-7-Oxo-8(14),15-pimaradien-19-oic acid 10V, Negative-QTOF | splash10-014i-0009000000-d337ec43015bf5d00be6 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - ent-7-Oxo-8(14),15-pimaradien-19-oic acid 20V, Negative-QTOF | splash10-014i-0009000000-d3502f75eded219ab375 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - ent-7-Oxo-8(14),15-pimaradien-19-oic acid 40V, Negative-QTOF | splash10-03y3-1194000000-49502f69ba5828b8688f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - ent-7-Oxo-8(14),15-pimaradien-19-oic acid 10V, Positive-QTOF | splash10-014i-0095000000-5245137f70ceaa4fa26d | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - ent-7-Oxo-8(14),15-pimaradien-19-oic acid 20V, Positive-QTOF | splash10-00xv-0290000000-9766a1e0342a3d913fd3 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - ent-7-Oxo-8(14),15-pimaradien-19-oic acid 40V, Positive-QTOF | splash10-06dr-7980000000-1d476ef65f0e0ec0b4cb | 2021-09-24 | Wishart Lab | View Spectrum |
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