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 19:51:38 UTC |
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Update Date | 2022-03-07 02:54:17 UTC |
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HMDB ID | HMDB0034929 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3beta-Tirucalla-7,24-dien-3-ol |
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Description | 3beta-Tirucalla-7,24-dien-3-ol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 3beta-Tirucalla-7,24-dien-3-ol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(CCC=C(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3CCC12C InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,12,21-23,25-26,31H,9,11,13-19H2,1-8H3 |
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Synonyms | Value | Source |
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3b-Tirucalla-7,24-dien-3-ol | Generator | 3Β-tirucalla-7,24-dien-3-ol | Generator |
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Chemical Formula | C30H50O |
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Average Molecular Weight | 426.7174 |
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Monoisotopic Molecular Weight | 426.386166222 |
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IUPAC Name | 2,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol |
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Traditional Name | 2,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol |
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CAS Registry Number | Not Available |
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SMILES | CC(CCC=C(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3CCC12C |
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InChI Identifier | InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,12,21-23,25-26,31H,9,11,13-19H2,1-8H3 |
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InChI Key | DICCPNLDOZNSML-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
- Cholesterol
- Cholesterol-skeleton
- Cholestane-skeleton
- Hydroxysteroid
- 3-hydroxysteroid
- 3-hydroxy-delta-7-steroid
- Steroid
- Delta-7-steroid
- Cyclic alcohol
- Secondary alcohol
- Organic oxygen compound
- Organooxygen compound
- Alcohol
- Hydrocarbon derivative
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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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 | 95.5 - 97 °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 - 3beta-Tirucalla-7,24-dien-3-ol GC-MS (Non-derivatized) - 70eV, Positive | splash10-03dj-2119400000-3abcafd5cc4926959298 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3beta-Tirucalla-7,24-dien-3-ol GC-MS (1 TMS) - 70eV, Positive | splash10-001i-3001900000-c28413d1771bf0dc8eb5 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3beta-Tirucalla-7,24-dien-3-ol 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-Tirucalla-7,24-dien-3-ol 10V, Positive-QTOF | splash10-0a6r-0003900000-72c3f94b0d23fd0d6b9c | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta-Tirucalla-7,24-dien-3-ol 20V, Positive-QTOF | splash10-056r-2129400000-085e25ee38946fdf6260 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta-Tirucalla-7,24-dien-3-ol 40V, Positive-QTOF | splash10-0uxr-3249100000-fc3bdc60df3556ed01b9 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta-Tirucalla-7,24-dien-3-ol 10V, Negative-QTOF | splash10-004i-0000900000-f34d689cfc6b44826835 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta-Tirucalla-7,24-dien-3-ol 20V, Negative-QTOF | splash10-004i-0000900000-042fcb10449f08fc5f2e | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta-Tirucalla-7,24-dien-3-ol 40V, Negative-QTOF | splash10-0a4l-1009400000-b4e988a0ca48144c0735 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta-Tirucalla-7,24-dien-3-ol 10V, Positive-QTOF | splash10-056u-9102300000-59da8627333b851748cd | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta-Tirucalla-7,24-dien-3-ol 20V, Positive-QTOF | splash10-0aou-9013000000-6b87bfa172b66fe5f36a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta-Tirucalla-7,24-dien-3-ol 40V, Positive-QTOF | splash10-05mp-9402000000-c770d0b43f9cd8b2cf9d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta-Tirucalla-7,24-dien-3-ol 10V, Negative-QTOF | splash10-004i-0000900000-590c9e4adfdd12b64d93 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta-Tirucalla-7,24-dien-3-ol 20V, Negative-QTOF | splash10-004i-0000900000-590c9e4adfdd12b64d93 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta-Tirucalla-7,24-dien-3-ol 40V, Negative-QTOF | splash10-00fr-1001900000-29258993298bb672a3fc | 2021-09-25 | Wishart Lab | View Spectrum |
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