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 22:16:26 UTC |
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Update Date | 2022-03-07 02:55:09 UTC |
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HMDB ID | HMDB0037032 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Tirucallol |
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Description | Tirucallol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Thus, tirucallol is considered to be an isoprenoid. Based on a literature review a small amount of articles have been published on Tirucallol. |
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Structure | [H][C@]1(CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@@H](C)CCC=C(C)C 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/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22-,25-,26-,28+,29-,30+/m0/s1 |
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Synonyms | Value | Source |
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(3beta,13alpha,14beta,17alpha,20S)-Lanosta-8,24-dien-3-ol | HMDB | 20-Epi-euphol | HMDB | Kanzuiol | HMDB | Tirucalladienol | HMDB | Lanostan-8,24-dien-3-ol | MeSH, HMDB | Tirucallol | MeSH |
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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 | (2S,5S,7R,11S,14S,15S)-2,6,6,11,15-pentamethyl-14-[(2S)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-ol |
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Traditional Name | (+)-tirucallol |
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CAS Registry Number | 514-46-5 |
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SMILES | [H][C@]1(CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@@H](C)CCC=C(C)C |
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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/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22-,25-,26-,28+,29-,30+/m0/s1 |
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InChI Key | CAHGCLMLTWQZNJ-HGKXYCPESA-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
- 3-beta-hydroxysteroid
- Hydroxysteroid
- 3-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 | |
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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 | 133 - 134.5 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 4.1e-06 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 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 - Tirucallol GC-MS (Non-derivatized) - 70eV, Positive | splash10-03dj-1009400000-e2b516142f5128a7b5f6 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Tirucallol GC-MS (1 TMS) - 70eV, Positive | splash10-001i-3002900000-35e63c0bf6f033cb847c | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Tirucallol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Tirucallol 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 - Tirucallol 10V, Positive-QTOF | splash10-0a6r-0002900000-2cfcf7ce4b5b21140eae | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tirucallol 20V, Positive-QTOF | splash10-0pdi-2139500000-9a25961000db9796d6da | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tirucallol 40V, Positive-QTOF | splash10-0uxr-4259100000-9f7f26265abec4122e35 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tirucallol 10V, Negative-QTOF | splash10-004i-0000900000-77a57cecc2069bee1926 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tirucallol 20V, Negative-QTOF | splash10-004i-0000900000-5b0f06bf8120e780e30c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tirucallol 40V, Negative-QTOF | splash10-0a4l-1009400000-421e305d47b29da427d2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tirucallol 10V, Positive-QTOF | splash10-004l-9104200000-8ee941ab6792a5ab3b9a | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tirucallol 20V, Positive-QTOF | splash10-0aou-9013000000-cb179d67807c5e9add64 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tirucallol 40V, Positive-QTOF | splash10-0lfv-9533000000-93d879330971207fa9c9 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tirucallol 10V, Negative-QTOF | splash10-004i-0000900000-590c9e4adfdd12b64d93 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tirucallol 20V, Negative-QTOF | splash10-004i-0000900000-78dd6104ab40fb436c5e | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tirucallol 40V, Negative-QTOF | splash10-00fr-1001900000-493f552ce99405fdada2 | 2021-09-25 | Wishart Lab | View Spectrum |
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