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 19:21:46 UTC |
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Update Date | 2022-03-07 02:54:07 UTC |
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HMDB ID | HMDB0034511 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Oleanolic aldehyde |
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Description | Oleanolic aldehyde belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on Oleanolic aldehyde. |
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Structure | CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1)C=O InChI=1S/C30H48O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,19,21-24,32H,9-18H2,1-7H3 |
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Synonyms | Value | Source |
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3b-Hydroxy-12-oleanen-28-al | HMDB |
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Chemical Formula | C30H48O2 |
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Average Molecular Weight | 440.7009 |
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Monoisotopic Molecular Weight | 440.36543078 |
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IUPAC Name | 10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carbaldehyde |
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Traditional Name | 10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carbaldehyde |
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CAS Registry Number | 17020-22-3 |
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SMILES | CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1)C=O |
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InChI Identifier | InChI=1S/C30H48O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,19,21-24,32H,9-18H2,1-7H3 |
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InChI Key | STHRNDDZYFUIDO-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 alcohol
- Secondary alcohol
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aldehyde
- Alcohol
- 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 | 168 - 172 °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 IndicesUnderivatizedDerivatized |
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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 - Oleanolic aldehyde GC-MS (Non-derivatized) - 70eV, Positive | splash10-03fr-0023900000-93bc5a5060420c5eed20 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Oleanolic aldehyde GC-MS (1 TMS) - 70eV, Positive | splash10-000t-1021900000-c5b1a3124eb4c02a2000 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Oleanolic aldehyde 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 - Oleanolic aldehyde 10V, Positive-QTOF | splash10-00dl-0000900000-43a6c8bf178ea379a2e4 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oleanolic aldehyde 20V, Positive-QTOF | splash10-00dl-1255900000-3acb1daa8fabdbc53207 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oleanolic aldehyde 40V, Positive-QTOF | splash10-0i0r-3497500000-ada1a333029a94fd4c65 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oleanolic aldehyde 10V, Positive-QTOF | splash10-00dl-0000900000-43a6c8bf178ea379a2e4 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oleanolic aldehyde 20V, Positive-QTOF | splash10-00dl-1255900000-3acb1daa8fabdbc53207 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oleanolic aldehyde 40V, Positive-QTOF | splash10-0i0r-3497500000-ada1a333029a94fd4c65 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oleanolic aldehyde 10V, Negative-QTOF | splash10-000i-0000900000-c738d233f92d4b3beca2 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oleanolic aldehyde 20V, Negative-QTOF | splash10-000i-0000900000-9a8048ac650c0ddbc7cb | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oleanolic aldehyde 40V, Negative-QTOF | splash10-0ab9-1102900000-7907b545c52e0566cc6a | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oleanolic aldehyde 10V, Negative-QTOF | splash10-000i-0000900000-c738d233f92d4b3beca2 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oleanolic aldehyde 20V, Negative-QTOF | splash10-000i-0000900000-9a8048ac650c0ddbc7cb | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oleanolic aldehyde 40V, Negative-QTOF | splash10-0ab9-1102900000-7907b545c52e0566cc6a | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oleanolic aldehyde 10V, Positive-QTOF | splash10-0006-0002900000-3c718f12908f6032f9b0 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oleanolic aldehyde 20V, Positive-QTOF | splash10-03kd-0454900000-5efc00f4e4633a288081 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oleanolic aldehyde 40V, Positive-QTOF | splash10-00di-1950000000-8c805dc0e5415d0ea7b9 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oleanolic aldehyde 10V, Negative-QTOF | splash10-000i-0000900000-bdfe62598d8cbf35f2e9 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oleanolic aldehyde 20V, Negative-QTOF | splash10-000i-0000900000-bdfe62598d8cbf35f2e9 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oleanolic aldehyde 40V, Negative-QTOF | splash10-000i-0000900000-bdfe62598d8cbf35f2e9 | 2021-09-25 | Wishart Lab | View Spectrum |
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