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 19:32:20 UTC |
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Update Date | 2022-03-07 02:54:11 UTC |
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HMDB ID | HMDB0034645 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 22-Acetylpriverogenin B |
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Description | 22-Acetylpriverogenin B belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 22-Acetylpriverogenin B is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(=O)OC1CC(C)(C)CC2C11COC22CCC3C4(C)CCC(O)C(C)(C)C4CCC3(C)C2(C)CC1O InChI=1S/C32H52O5/c1-19(33)37-25-17-26(2,3)15-22-31(25)18-36-32(22)14-10-21-28(6)12-11-23(34)27(4,5)20(28)9-13-29(21,7)30(32,8)16-24(31)35/h20-25,34-35H,9-18H2,1-8H3 |
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Synonyms | Value | Source |
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2,10-Dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-22-yl acetic acid | Generator |
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Chemical Formula | C32H52O5 |
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Average Molecular Weight | 516.7523 |
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Monoisotopic Molecular Weight | 516.381474774 |
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IUPAC Name | 2,10-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-22-yl acetate |
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Traditional Name | 2,10-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-22-yl acetate |
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CAS Registry Number | 26339-94-6 |
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SMILES | CC(=O)OC1CC(C)(C)CC2C11COC22CCC3C4(C)CCC(O)C(C)(C)C4CCC3(C)C2(C)CC1O |
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InChI Identifier | InChI=1S/C32H52O5/c1-19(33)37-25-17-26(2,3)15-22-31(25)18-36-32(22)14-10-21-28(6)12-11-23(34)27(4,5)20(28)9-13-29(21,7)30(32,8)16-24(31)35/h20-25,34-35H,9-18H2,1-8H3 |
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InChI Key | ASSAYFMXRNLTCY-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 | Not Available |
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Substituents | Not Available |
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Molecular Framework | Aliphatic 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 | |
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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 | 250 - 253 °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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22-Acetylpriverogenin B,1TMS,isomer #1 | CC(=O)OC1CC(C)(C)CC2C13COC21CCC2C4(C)CCC(O[Si](C)(C)C)C(C)(C)C4CCC2(C)C1(C)CC3O | 3914.9 | Semi standard non polar | 33892256 | 22-Acetylpriverogenin B,1TMS,isomer #2 | CC(=O)OC1CC(C)(C)CC2C13COC21CCC2C4(C)CCC(O)C(C)(C)C4CCC2(C)C1(C)CC3O[Si](C)(C)C | 3945.6 | Semi standard non polar | 33892256 | 22-Acetylpriverogenin B,2TMS,isomer #1 | CC(=O)OC1CC(C)(C)CC2C13COC21CCC2C4(C)CCC(O[Si](C)(C)C)C(C)(C)C4CCC2(C)C1(C)CC3O[Si](C)(C)C | 3888.9 | Semi standard non polar | 33892256 | 22-Acetylpriverogenin B,1TBDMS,isomer #1 | CC(=O)OC1CC(C)(C)CC2C13COC21CCC2C4(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C4CCC2(C)C1(C)CC3O | 4138.2 | Semi standard non polar | 33892256 | 22-Acetylpriverogenin B,1TBDMS,isomer #2 | CC(=O)OC1CC(C)(C)CC2C13COC21CCC2C4(C)CCC(O)C(C)(C)C4CCC2(C)C1(C)CC3O[Si](C)(C)C(C)(C)C | 4172.1 | Semi standard non polar | 33892256 | 22-Acetylpriverogenin B,2TBDMS,isomer #1 | CC(=O)OC1CC(C)(C)CC2C13COC21CCC2C4(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C4CCC2(C)C1(C)CC3O[Si](C)(C)C(C)(C)C | 4335.7 | 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 - 22-Acetylpriverogenin B GC-MS (Non-derivatized) - 70eV, Positive | splash10-0f7d-1020920000-92aee85583057da42f54 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 22-Acetylpriverogenin B GC-MS (2 TMS) - 70eV, Positive | splash10-0002-2011019000-ad14ef14a4ed792e4fb3 | 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 - 22-Acetylpriverogenin B 10V, Positive-QTOF | splash10-00kb-0000920000-93ef7fd2cf22619dc27a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 22-Acetylpriverogenin B 20V, Positive-QTOF | splash10-0a4s-0010900000-761d16e8b4fba93d098c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 22-Acetylpriverogenin B 40V, Positive-QTOF | splash10-0ap0-3232910000-608510fbf788942881fc | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 22-Acetylpriverogenin B 10V, Negative-QTOF | splash10-014i-1000970000-bd05d8ff4a77f564f891 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 22-Acetylpriverogenin B 20V, Negative-QTOF | splash10-0a4i-2000920000-6af6db8755b7da0a54d9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 22-Acetylpriverogenin B 40V, Negative-QTOF | splash10-052f-5000900000-ea6c56482d567530180e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 22-Acetylpriverogenin B 10V, Negative-QTOF | splash10-014i-4000390000-4dfd520ef9a355f93a0f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 22-Acetylpriverogenin B 20V, Negative-QTOF | splash10-0a4i-9000000000-c01bbbf5bed889264ddb | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 22-Acetylpriverogenin B 40V, Negative-QTOF | splash10-0a4i-9000200000-4551cf70dccfdff7f524 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 22-Acetylpriverogenin B 10V, Positive-QTOF | splash10-0a4r-0000910000-ff4c39aab483b6883d8b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 22-Acetylpriverogenin B 20V, Positive-QTOF | splash10-0a4r-0203910000-6b4f9adce90ae2f11997 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 22-Acetylpriverogenin B 40V, Positive-QTOF | splash10-00kr-3925230000-9eadf5fde64d94293950 | 2021-09-23 | Wishart Lab | View Spectrum |
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