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 22:18:28 UTC |
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Update Date | 2022-03-07 02:55:10 UTC |
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HMDB ID | HMDB0037065 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3-Oxo-12,18-ursadien-28-oic acid |
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Description | 3-Oxo-12,18-ursadien-28-oic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on 3-Oxo-12,18-ursadien-28-oic acid. |
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Structure | CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC34C)C2=C1C)C(O)=O InChI=1S/C30H44O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18,21-22H,9-17H2,1-7H3,(H,32,33) |
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Synonyms | Value | Source |
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3-oxo-12,18-Ursadien-28-Oate | Generator | 1,2,6a,6b,9,9,12a-Heptamethyl-10-oxo-2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13-octadecahydropicene-4a-carboxylate | Generator | 3-oxo-18-Dehydroursolate | Generator |
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Chemical Formula | C30H44O3 |
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Average Molecular Weight | 452.6686 |
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Monoisotopic Molecular Weight | 452.329045274 |
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IUPAC Name | 1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13-octadecahydropicene-4a-carboxylic acid |
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Traditional Name | 1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,5,6,7,8,8a,11,12,12b,13-dodecahydropicene-4a-carboxylic acid |
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CAS Registry Number | 273223-69-1 |
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SMILES | CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC34C)C2=C1C)C(O)=O |
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InChI Identifier | InChI=1S/C30H44O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18,21-22H,9-17H2,1-7H3,(H,32,33) |
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InChI Key | SHLWEZVZPAYIHX-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six 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 | Triterpenoids |
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Direct Parent | Triterpenoids |
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Alternative Parents | |
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Substituents | - Triterpenoid
- Cyclic ketone
- 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 | 90 - 91 °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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3-Oxo-12,18-ursadien-28-oic acid,1TMS,isomer #1 | CC1=C2C3=CCC4C5(C)CCC(=O)C(C)(C)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C)CCC1C | 3540.9 | Semi standard non polar | 33892256 | 3-Oxo-12,18-ursadien-28-oic acid,1TMS,isomer #2 | CC1=C2C3=CCC4C5(C)CC=C(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)CCC2(C(=O)O)CCC1C | 3666.8 | Semi standard non polar | 33892256 | 3-Oxo-12,18-ursadien-28-oic acid,2TMS,isomer #1 | CC1=C2C3=CCC4C5(C)CC=C(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C)CCC1C | 3529.1 | Semi standard non polar | 33892256 | 3-Oxo-12,18-ursadien-28-oic acid,2TMS,isomer #1 | CC1=C2C3=CCC4C5(C)CC=C(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C)CCC1C | 3363.7 | Standard non polar | 33892256 | 3-Oxo-12,18-ursadien-28-oic acid,1TBDMS,isomer #1 | CC1=C2C3=CCC4C5(C)CCC(=O)C(C)(C)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC1C | 3778.8 | Semi standard non polar | 33892256 | 3-Oxo-12,18-ursadien-28-oic acid,1TBDMS,isomer #2 | CC1=C2C3=CCC4C5(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC4(C)C3(C)CCC2(C(=O)O)CCC1C | 3866.8 | Semi standard non polar | 33892256 | 3-Oxo-12,18-ursadien-28-oic acid,2TBDMS,isomer #1 | CC1=C2C3=CCC4C5(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC1C | 3978.1 | Semi standard non polar | 33892256 | 3-Oxo-12,18-ursadien-28-oic acid,2TBDMS,isomer #1 | CC1=C2C3=CCC4C5(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC1C | 3799.9 | 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 - 3-Oxo-12,18-ursadien-28-oic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-059i-0012900000-c7a94229721abafddfc3 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Oxo-12,18-ursadien-28-oic acid GC-MS (1 TMS) - 70eV, Positive | splash10-0a4i-1001960000-2ab5103e48af86da9ba8 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Oxo-12,18-ursadien-28-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 - 3-Oxo-12,18-ursadien-28-oic acid 10V, Positive-QTOF | splash10-0udi-0000900000-acfb61071ce740d3a66c | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Oxo-12,18-ursadien-28-oic acid 20V, Positive-QTOF | splash10-0a4r-1022900000-3c3d66c5064fc06a72e9 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Oxo-12,18-ursadien-28-oic acid 40V, Positive-QTOF | splash10-0fe1-5097600000-37227c3619f8c30b5436 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Oxo-12,18-ursadien-28-oic acid 10V, Negative-QTOF | splash10-0udi-0000900000-0b4839f1e04eac240482 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Oxo-12,18-ursadien-28-oic acid 20V, Negative-QTOF | splash10-0pb9-0000900000-a7443c0ed579ee179b68 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Oxo-12,18-ursadien-28-oic acid 40V, Negative-QTOF | splash10-0006-6006900000-23894b1eda4669d8a9fb | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Oxo-12,18-ursadien-28-oic acid 10V, Positive-QTOF | splash10-0udi-0000900000-b961813711477ca6435e | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Oxo-12,18-ursadien-28-oic acid 20V, Positive-QTOF | splash10-0f7a-0694200000-f73d3e6ef79e20c84029 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Oxo-12,18-ursadien-28-oic acid 40V, Positive-QTOF | splash10-0019-4890000000-71e8e06be5da2015d11a | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Oxo-12,18-ursadien-28-oic acid 10V, Negative-QTOF | splash10-0udi-0000900000-18e1b262cc7028e19d9d | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Oxo-12,18-ursadien-28-oic acid 20V, Negative-QTOF | splash10-0udi-0000900000-eeb51583ee8cb0c84453 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Oxo-12,18-ursadien-28-oic acid 40V, Negative-QTOF | splash10-0a4i-0000900000-83af2afc5140cf02a16f | 2021-09-24 | Wishart Lab | View Spectrum |
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