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 17:56:44 UTC |
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Update Date | 2022-03-07 02:53:38 UTC |
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HMDB ID | HMDB0033232 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (3beta,16alpha)-7-Baurene-3,16-diol |
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Description | (3beta,16alpha)-7-Baurene-3,16-diol 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,16alpha)-7-Baurene-3,16-diol. |
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Structure | CC1CCC2(C)C(O)CC3(C)C4=CCC5C(C)(C)C(O)CCC5(C)C4CCC3(C)C2C1C InChI=1S/C30H50O2/c1-18-11-14-28(6)24(32)17-30(8)21-9-10-22-26(3,4)23(31)13-15-27(22,5)20(21)12-16-29(30,7)25(28)19(18)2/h9,18-20,22-25,31-32H,10-17H2,1-8H3 |
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Synonyms | Value | Source |
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(3b,16a)-7-Baurene-3,16-diol | Generator | (3Β,16α)-7-baurene-3,16-diol | Generator | Bauer-7-ene-3beta,16alpha-diol | HMDB |
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Chemical Formula | C30H50O2 |
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Average Molecular Weight | 442.7168 |
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Monoisotopic Molecular Weight | 442.381080844 |
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IUPAC Name | 4,4,6b,8a,11,12,12b,14b-octamethyl-1,2,3,4,4a,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicene-3,8-diol |
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Traditional Name | 4,4,6b,8a,11,12,12b,14b-octamethyl-2,3,4a,5,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picene-3,8-diol |
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CAS Registry Number | 214351-30-1 |
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SMILES | CC1CCC2(C)C(O)CC3(C)C4=CCC5C(C)(C)C(O)CCC5(C)C4CCC3(C)C2C1C |
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InChI Identifier | InChI=1S/C30H50O2/c1-18-11-14-28(6)24(32)17-30(8)21-9-10-22-26(3,4)23(31)13-15-27(22,5)20(21)12-16-29(30,7)25(28)19(18)2/h9,18-20,22-25,31-32H,10-17H2,1-8H3 |
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InChI Key | RSBGODIKJNCIHA-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
- Hydroxysteroid
- 12-hydroxysteroid
- Steroid
- Cyclic alcohol
- Secondary alcohol
- 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 | 282 - 285 °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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(3beta,16alpha)-7-Baurene-3,16-diol,1TMS,isomer #1 | CC1CCC2(C)C(O[Si](C)(C)C)CC3(C)C4=CCC5C(C)(C)C(O)CCC5(C)C4CCC3(C)C2C1C | 3680.7 | Semi standard non polar | 33892256 | (3beta,16alpha)-7-Baurene-3,16-diol,1TMS,isomer #2 | CC1CCC2(C)C(O)CC3(C)C4=CCC5C(C)(C)C(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C | 3675.6 | Semi standard non polar | 33892256 | (3beta,16alpha)-7-Baurene-3,16-diol,2TMS,isomer #1 | CC1CCC2(C)C(O[Si](C)(C)C)CC3(C)C4=CCC5C(C)(C)C(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C | 3677.0 | Semi standard non polar | 33892256 | (3beta,16alpha)-7-Baurene-3,16-diol,1TBDMS,isomer #1 | CC1CCC2(C)C(O[Si](C)(C)C(C)(C)C)CC3(C)C4=CCC5C(C)(C)C(O)CCC5(C)C4CCC3(C)C2C1C | 3910.1 | Semi standard non polar | 33892256 | (3beta,16alpha)-7-Baurene-3,16-diol,1TBDMS,isomer #2 | CC1CCC2(C)C(O)CC3(C)C4=CCC5C(C)(C)C(O[Si](C)(C)C(C)(C)C)CCC5(C)C4CCC3(C)C2C1C | 3900.9 | Semi standard non polar | 33892256 | (3beta,16alpha)-7-Baurene-3,16-diol,2TBDMS,isomer #1 | CC1CCC2(C)C(O[Si](C)(C)C(C)(C)C)CC3(C)C4=CCC5C(C)(C)C(O[Si](C)(C)C(C)(C)C)CCC5(C)C4CCC3(C)C2C1C | 4134.0 | 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,16alpha)-7-Baurene-3,16-diol GC-MS (Non-derivatized) - 70eV, Positive | splash10-004i-0225900000-43099452f5a103c34ae8 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3beta,16alpha)-7-Baurene-3,16-diol GC-MS (2 TMS) - 70eV, Positive | splash10-00di-0011290000-e7cb1ffe4efeb79549b5 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3beta,16alpha)-7-Baurene-3,16-diol 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,16alpha)-7-Baurene-3,16-diol 10V, Positive-QTOF | splash10-004l-0000900000-65aecc973a33d654fc72 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,16alpha)-7-Baurene-3,16-diol 20V, Positive-QTOF | splash10-056r-2132900000-b4658f95c655ceab66e6 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,16alpha)-7-Baurene-3,16-diol 40V, Positive-QTOF | splash10-0a4i-8379300000-935f605544152dc5956f | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,16alpha)-7-Baurene-3,16-diol 10V, Negative-QTOF | splash10-0006-0000900000-f42a0bb5252ddabd1515 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,16alpha)-7-Baurene-3,16-diol 20V, Negative-QTOF | splash10-006x-0000900000-4e1548c1518b269878d9 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,16alpha)-7-Baurene-3,16-diol 40V, Negative-QTOF | splash10-0a6r-1001900000-7dfc9b0c5acb6a97d4cf | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,16alpha)-7-Baurene-3,16-diol 10V, Positive-QTOF | splash10-0006-0101900000-d2416133a6eba2b43348 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,16alpha)-7-Baurene-3,16-diol 20V, Positive-QTOF | splash10-004l-2379800000-ad6578b80e7e5c30f5c3 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,16alpha)-7-Baurene-3,16-diol 40V, Positive-QTOF | splash10-00o3-4921000000-bf72fb029db7324ae9b6 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,16alpha)-7-Baurene-3,16-diol 10V, Negative-QTOF | splash10-0006-0000900000-849799f7ece1fdb1b84b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,16alpha)-7-Baurene-3,16-diol 20V, Negative-QTOF | splash10-0006-0000900000-19afbc6930f7115feda8 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3beta,16alpha)-7-Baurene-3,16-diol 40V, Negative-QTOF | splash10-0006-0000900000-4952d290fc3ffef8a934 | 2021-09-23 | Wishart Lab | View Spectrum |
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