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 19:22:33 UTC |
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Update Date | 2022-03-07 02:54:08 UTC |
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HMDB ID | HMDB0034521 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (3beta,11alpha,13beta)-3,11,13-Oleananetriol |
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Description | (3beta,11alpha,13beta)-3,11,13-Oleananetriol, also known as (3β,11α,13β)-3,11,13-oleananetriol, 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 (3beta,11alpha,13beta)-3,11,13-Oleananetriol. |
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Structure | CC1(C)CCC2(C)CCC3(C)C4(C)CCC5C(C)(C)C(O)CCC5(C)C4C(O)CC3(O)C2C1 InChI=1S/C30H52O3/c1-24(2)13-14-26(5)15-16-29(8)28(7)12-9-20-25(3,4)22(32)10-11-27(20,6)23(28)19(31)17-30(29,33)21(26)18-24/h19-23,31-33H,9-18H2,1-8H3 |
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Synonyms | Value | Source |
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(3b,11a,13b)-3,11,13-Oleananetriol | Generator | (3Β,11α,13β)-3,11,13-oleananetriol | Generator |
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Chemical Formula | C30H52O3 |
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Average Molecular Weight | 460.7321 |
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Monoisotopic Molecular Weight | 460.39164553 |
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IUPAC Name | 4,4,6a,6b,8a,11,11,14b-octamethyl-docosahydropicene-3,12b,14-triol |
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Traditional Name | 4,4,6a,6b,8a,11,11,14b-octamethyl-tetradecahydro-1H-picene-3,12b,14-triol |
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CAS Registry Number | 85643-69-2 |
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SMILES | CC1(C)CCC2(C)CCC3(C)C4(C)CCC5C(C)(C)C(O)CCC5(C)C4C(O)CC3(O)C2C1 |
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InChI Identifier | InChI=1S/C30H52O3/c1-24(2)13-14-26(5)15-16-29(8)28(7)12-9-20-25(3,4)22(32)10-11-27(20,6)23(28)19(31)17-30(29,33)21(26)18-24/h19-23,31-33H,9-18H2,1-8H3 |
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InChI Key | PVMLWBWORNCCPQ-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
- Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- Polyol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- 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 | 208 - 210 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 0.0027 mg/L @ 25 °C (est) | The Good Scents Company Information System | 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 IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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(3beta,11alpha,13beta)-3,11,13-Oleananetriol | CC1(C)CCC2(C)CCC3(C)C4(C)CCC5C(C)(C)C(O)CCC5(C)C4C(O)CC3(O)C2C1 | 2417.4 | Standard polar | 33892256 | (3beta,11alpha,13beta)-3,11,13-Oleananetriol | CC1(C)CCC2(C)CCC3(C)C4(C)CCC5C(C)(C)C(O)CCC5(C)C4C(O)CC3(O)C2C1 | 3523.8 | Standard non polar | 33892256 | (3beta,11alpha,13beta)-3,11,13-Oleananetriol | CC1(C)CCC2(C)CCC3(C)C4(C)CCC5C(C)(C)C(O)CCC5(C)C4C(O)CC3(O)C2C1 | 3849.9 | Semi standard non polar | 33892256 |
DerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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(3beta,11alpha,13beta)-3,11,13-Oleananetriol,1TMS,isomer #1 | CC1(C)CCC2(C)CCC3(C)C4(C)CCC5C(C)(C)C(O[Si](C)(C)C)CCC5(C)C4C(O)CC3(O)C2C1 | 3800.3 | Semi standard non polar | 33892256 | (3beta,11alpha,13beta)-3,11,13-Oleananetriol,1TMS,isomer #2 | CC1(C)CCC2(C)CCC3(C)C4(C)CCC5C(C)(C)C(O)CCC5(C)C4C(O[Si](C)(C)C)CC3(O)C2C1 | 3813.7 | Semi standard non polar | 33892256 | (3beta,11alpha,13beta)-3,11,13-Oleananetriol,1TMS,isomer #3 | CC1(C)CCC2(C)CCC3(C)C4(C)CCC5C(C)(C)C(O)CCC5(C)C4C(O)CC3(O[Si](C)(C)C)C2C1 | 3809.6 | Semi standard non polar | 33892256 | (3beta,11alpha,13beta)-3,11,13-Oleananetriol,2TMS,isomer #1 | CC1(C)CCC2(C)CCC3(C)C4(C)CCC5C(C)(C)C(O[Si](C)(C)C)CCC5(C)C4C(O[Si](C)(C)C)CC3(O)C2C1 | 3801.4 | Semi standard non polar | 33892256 | (3beta,11alpha,13beta)-3,11,13-Oleananetriol,2TMS,isomer #2 | CC1(C)CCC2(C)CCC3(C)C4(C)CCC5C(C)(C)C(O[Si](C)(C)C)CCC5(C)C4C(O)CC3(O[Si](C)(C)C)C2C1 | 3815.6 | Semi standard non polar | 33892256 | (3beta,11alpha,13beta)-3,11,13-Oleananetriol,2TMS,isomer #3 | CC1(C)CCC2(C)CCC3(C)C4(C)CCC5C(C)(C)C(O)CCC5(C)C4C(O[Si](C)(C)C)CC3(O[Si](C)(C)C)C2C1 | 3817.5 | Semi standard non polar | 33892256 | (3beta,11alpha,13beta)-3,11,13-Oleananetriol,3TMS,isomer #1 | CC1(C)CCC2(C)CCC3(C)C4(C)CCC5C(C)(C)C(O[Si](C)(C)C)CCC5(C)C4C(O[Si](C)(C)C)CC3(O[Si](C)(C)C)C2C1 | 3627.2 | Semi standard non polar | 33892256 | (3beta,11alpha,13beta)-3,11,13-Oleananetriol,1TBDMS,isomer #1 | CC1(C)CCC2(C)CCC3(C)C4(C)CCC5C(C)(C)C(O[Si](C)(C)C(C)(C)C)CCC5(C)C4C(O)CC3(O)C2C1 | 4026.9 | Semi standard non polar | 33892256 | (3beta,11alpha,13beta)-3,11,13-Oleananetriol,1TBDMS,isomer #2 | CC1(C)CCC2(C)CCC3(C)C4(C)CCC5C(C)(C)C(O)CCC5(C)C4C(O[Si](C)(C)C(C)(C)C)CC3(O)C2C1 | 4053.3 | Semi standard non polar | 33892256 | (3beta,11alpha,13beta)-3,11,13-Oleananetriol,1TBDMS,isomer #3 | CC1(C)CCC2(C)CCC3(C)C4(C)CCC5C(C)(C)C(O)CCC5(C)C4C(O)CC3(O[Si](C)(C)C(C)(C)C)C2C1 | 4031.5 | Semi standard non polar | 33892256 | (3beta,11alpha,13beta)-3,11,13-Oleananetriol,2TBDMS,isomer #1 | CC1(C)CCC2(C)CCC3(C)C4(C)CCC5C(C)(C)C(O[Si](C)(C)C(C)(C)C)CCC5(C)C4C(O[Si](C)(C)C(C)(C)C)CC3(O)C2C1 | 4243.7 | Semi standard non polar | 33892256 | (3beta,11alpha,13beta)-3,11,13-Oleananetriol,2TBDMS,isomer #2 | CC1(C)CCC2(C)CCC3(C)C4(C)CCC5C(C)(C)C(O[Si](C)(C)C(C)(C)C)CCC5(C)C4C(O)CC3(O[Si](C)(C)C(C)(C)C)C2C1 | 4251.4 | Semi standard non polar | 33892256 | (3beta,11alpha,13beta)-3,11,13-Oleananetriol,2TBDMS,isomer #3 | CC1(C)CCC2(C)CCC3(C)C4(C)CCC5C(C)(C)C(O)CCC5(C)C4C(O[Si](C)(C)C(C)(C)C)CC3(O[Si](C)(C)C(C)(C)C)C2C1 | 4234.6 | Semi standard non polar | 33892256 | (3beta,11alpha,13beta)-3,11,13-Oleananetriol,3TBDMS,isomer #1 | CC1(C)CCC2(C)CCC3(C)C4(C)CCC5C(C)(C)C(O[Si](C)(C)C(C)(C)C)CCC5(C)C4C(O[Si](C)(C)C(C)(C)C)CC3(O[Si](C)(C)C(C)(C)C)C2C1 | 4278.8 | 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 - (3beta,11alpha,13beta)-3,11,13-Oleananetriol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-0382900000-a8834433e04d066be183 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3beta,11alpha,13beta)-3,11,13-Oleananetriol GC-MS (3 TMS) - 70eV, Positive | splash10-03di-1121029000-d04518d4dc43a9741036 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3beta,11alpha,13beta)-3,11,13-Oleananetriol 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 - (3beta,11alpha,13beta)-3,11,13-Oleananetriol 10V, Positive-QTOF | splash10-002f-0000900000-bebd69170198e9d58a2a | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,11alpha,13beta)-3,11,13-Oleananetriol 20V, Positive-QTOF | splash10-004l-1310900000-1b740c618113588c739a | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,11alpha,13beta)-3,11,13-Oleananetriol 40V, Positive-QTOF | splash10-0uxs-3904400000-7404e836bfac31426162 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,11alpha,13beta)-3,11,13-Oleananetriol 10V, Negative-QTOF | splash10-0a4i-0000900000-b81fe52e8a234250bc16 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,11alpha,13beta)-3,11,13-Oleananetriol 20V, Negative-QTOF | splash10-052f-0000900000-274d24acdd14957c4b7b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,11alpha,13beta)-3,11,13-Oleananetriol 40V, Negative-QTOF | splash10-054o-0040900000-4123489f989f839a5bb2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,11alpha,13beta)-3,11,13-Oleananetriol 10V, Negative-QTOF | splash10-0a4i-0000900000-3a7889e1c147f4c4662b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,11alpha,13beta)-3,11,13-Oleananetriol 20V, Negative-QTOF | splash10-0a4i-0000900000-3a96ccdd4cb9c5406110 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,11alpha,13beta)-3,11,13-Oleananetriol 40V, Negative-QTOF | splash10-0a4i-0000900000-fc86f2eb1b918f6da22a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,11alpha,13beta)-3,11,13-Oleananetriol 10V, Positive-QTOF | splash10-03di-0000900000-1c44c64a3c5289b608f0 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,11alpha,13beta)-3,11,13-Oleananetriol 20V, Positive-QTOF | splash10-03xu-2461900000-184b468daf0ed9324788 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,11alpha,13beta)-3,11,13-Oleananetriol 40V, Positive-QTOF | splash10-0a4i-9333100000-60befd4696b7d963e343 | 2021-09-25 | Wishart Lab | View Spectrum |
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