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 21:05:03 UTC |
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Update Date | 2022-03-07 02:54:44 UTC |
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HMDB ID | HMDB0036018 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Mangiferdesmethylursanone |
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Description | Mangiferdesmethylursanone belongs to the class of organic compounds known as cyclic alcohols and derivatives. These are organic compounds containing an aliphatic ring substituted with at least one hydroxyl group. Mangiferdesmethylursanone has been detected, but not quantified in, fruits. This could make mangiferdesmethylursanone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Mangiferdesmethylursanone. |
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Structure | CC1C(O)CCC2(C)CCC3(C)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC34C)C12 InChI=1S/C29H48O2/c1-18-20(30)10-13-26(4)16-17-28(6)19(24(18)26)8-9-22-27(5)14-12-23(31)25(2,3)21(27)11-15-29(22,28)7/h18-22,24,30H,8-17H2,1-7H3 |
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Synonyms | Not Available |
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Chemical Formula | C29H48O2 |
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Average Molecular Weight | 428.6902 |
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Monoisotopic Molecular Weight | 428.36543078 |
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IUPAC Name | 11-hydroxy-4,4,6a,6b,8a,12,14b-heptamethyl-docosahydropicen-3-one |
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Traditional Name | 11-hydroxy-4,4,6a,6b,8a,12,14b-heptamethyl-hexadecahydropicen-3-one |
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CAS Registry Number | 259144-62-2 |
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SMILES | CC1C(O)CCC2(C)CCC3(C)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC34C)C12 |
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InChI Identifier | InChI=1S/C29H48O2/c1-18-20(30)10-13-26(4)16-17-28(6)19(24(18)26)8-9-22-27(5)14-12-23(31)25(2,3)21(27)11-15-29(22,28)7/h18-22,24,30H,8-17H2,1-7H3 |
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InChI Key | KUBDEHGZXKPATK-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as cyclic alcohols and derivatives. These are organic compounds containing an aliphatic ring substituted with at least one hydroxyl group. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Alcohols and polyols |
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Direct Parent | Cyclic alcohols and derivatives |
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Alternative Parents | |
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Substituents | - Cyclic alcohol
- Cyclic ketone
- Secondary alcohol
- Ketone
- Organic oxide
- Hydrocarbon derivative
- 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 | 228 - 229 °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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Mangiferdesmethylursanone,1TMS,isomer #1 | CC1C(O[Si](C)(C)C)CCC2(C)CCC3(C)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C12 | 3589.2 | Semi standard non polar | 33892256 | Mangiferdesmethylursanone,1TMS,isomer #2 | CC1C(O)CCC2(C)CCC3(C)C(CCC4C5(C)CC=C(O[Si](C)(C)C)C(C)(C)C5CCC43C)C12 | 3531.2 | Semi standard non polar | 33892256 | Mangiferdesmethylursanone,2TMS,isomer #1 | CC1C(O[Si](C)(C)C)CCC2(C)CCC3(C)C(CCC4C5(C)CC=C(O[Si](C)(C)C)C(C)(C)C5CCC43C)C12 | 3545.3 | Semi standard non polar | 33892256 | Mangiferdesmethylursanone,2TMS,isomer #1 | CC1C(O[Si](C)(C)C)CCC2(C)CCC3(C)C(CCC4C5(C)CC=C(O[Si](C)(C)C)C(C)(C)C5CCC43C)C12 | 3318.8 | Standard non polar | 33892256 | Mangiferdesmethylursanone,1TBDMS,isomer #1 | CC1C(O[Si](C)(C)C(C)(C)C)CCC2(C)CCC3(C)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C12 | 3795.9 | Semi standard non polar | 33892256 | Mangiferdesmethylursanone,1TBDMS,isomer #2 | CC1C(O)CCC2(C)CCC3(C)C(CCC4C5(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C12 | 3746.3 | Semi standard non polar | 33892256 | Mangiferdesmethylursanone,2TBDMS,isomer #1 | CC1C(O[Si](C)(C)C(C)(C)C)CCC2(C)CCC3(C)C(CCC4C5(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C12 | 3984.5 | Semi standard non polar | 33892256 | Mangiferdesmethylursanone,2TBDMS,isomer #1 | CC1C(O[Si](C)(C)C(C)(C)C)CCC2(C)CCC3(C)C(CCC4C5(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C12 | 3722.1 | 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 - Mangiferdesmethylursanone GC-MS (Non-derivatized) - 70eV, Positive | splash10-03dj-0019500000-887fe2a71d1a486354d0 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Mangiferdesmethylursanone GC-MS (1 TMS) - 70eV, Positive | splash10-00dr-1001900000-bb7b38a3dbe0fb2fcec3 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Mangiferdesmethylursanone GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Mangiferdesmethylursanone 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 - Mangiferdesmethylursanone 10V, Positive-QTOF | splash10-03fr-0001900000-856e1008f03abc3423ac | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mangiferdesmethylursanone 20V, Positive-QTOF | splash10-03fr-0239500000-e48ab5be4dd6666274b6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mangiferdesmethylursanone 40V, Positive-QTOF | splash10-01p2-0229100000-920b2f9294d971c2a3fe | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mangiferdesmethylursanone 10V, Negative-QTOF | splash10-004i-0000900000-b2e010ad3f4447dbb138 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mangiferdesmethylursanone 20V, Negative-QTOF | splash10-004i-0000900000-c37aeaf8ee28fd86bd0a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mangiferdesmethylursanone 40V, Negative-QTOF | splash10-03dj-4009700000-e7c718e41fca5f8892cb | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mangiferdesmethylursanone 10V, Positive-QTOF | splash10-01t9-0013900000-89907f8ecc8fd2269296 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mangiferdesmethylursanone 20V, Positive-QTOF | splash10-01tc-0591200000-f193a2b936252e2ef714 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mangiferdesmethylursanone 40V, Positive-QTOF | splash10-0iru-2971000000-cd563b675bff88e55491 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mangiferdesmethylursanone 10V, Negative-QTOF | splash10-004i-0000900000-08c8d00e3f1ae63a05c9 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mangiferdesmethylursanone 20V, Negative-QTOF | splash10-004i-0000900000-08c8d00e3f1ae63a05c9 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mangiferdesmethylursanone 40V, Negative-QTOF | splash10-0a4i-0000900000-d43459af0ea26d4cd15b | 2021-09-24 | Wishart Lab | View Spectrum |
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