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 17:47:57 UTC |
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Update Date | 2022-03-07 02:53:14 UTC |
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HMDB ID | HMDB0032117 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Sasanquol |
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Description | Sasanquol belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. Based on a literature review very few articles have been published on Sasanquol. |
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Structure | CC(C)=CCCC1(C)CCC2(C)C3CCC(C(CCCO)C3(C)CCC2(C)C1)=C(C)C InChI=1S/C30H52O/c1-22(2)11-9-15-27(5)16-19-30(8)26-14-13-24(23(3)4)25(12-10-20-31)29(26,7)18-17-28(30,6)21-27/h11,25-26,31H,9-10,12-21H2,1-8H3 |
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Synonyms | Value | Source |
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3,4-Seco-triterpene alcohol | HMDB | Sasanquol | MeSH |
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Chemical Formula | C30H52O |
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Average Molecular Weight | 428.7333 |
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Monoisotopic Molecular Weight | 428.401816286 |
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IUPAC Name | 3-[4b,7,8a,10a-tetramethyl-7-(4-methylpent-3-en-1-yl)-2-(propan-2-ylidene)-tetradecahydrophenanthren-1-yl]propan-1-ol |
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Traditional Name | 3-[4b,7,8a,10a-tetramethyl-7-(4-methylpent-3-en-1-yl)-2-(propan-2-ylidene)-octahydro-1H-phenanthren-1-yl]propan-1-ol |
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CAS Registry Number | 211183-83-4 |
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SMILES | CC(C)=CCCC1(C)CCC2(C)C3CCC(C(CCCO)C3(C)CCC2(C)C1)=C(C)C |
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InChI Identifier | InChI=1S/C30H52O/c1-22(2)11-9-15-27(5)16-19-30(8)26-14-13-24(23(3)4)25(12-10-20-31)29(26,7)18-17-28(30,6)21-27/h11,25-26,31H,9-10,12-21H2,1-8H3 |
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InChI Key | GEDCRNDZBLEQJG-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. |
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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 | Diterpenoids |
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Direct Parent | Colensane and clerodane diterpenoids |
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Alternative Parents | |
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Substituents | - Clerodane diterpenoid
- Steroid
- Phenanthrene
- Hydrophenanthrene
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- 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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Not Available | 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 | 89 - 91 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 2.4e-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 - Sasanquol GC-MS (Non-derivatized) - 70eV, Positive | splash10-03di-4129600000-de79dc3329b09193bd16 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Sasanquol GC-MS (1 TMS) - 70eV, Positive | splash10-00ri-5023900000-7f47ea8497dd0ab7ed95 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Sasanquol 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 - Sasanquol 10V, Positive-QTOF | splash10-03fr-0005900000-053ba99660838e663838 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sasanquol 20V, Positive-QTOF | splash10-03y0-2219300000-e8f185ce9af7fd2487b2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sasanquol 40V, Positive-QTOF | splash10-0hn0-5598100000-d99d8c5d0866aefb4978 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sasanquol 10V, Negative-QTOF | splash10-004i-0001900000-0bef5f90371309cb6bc1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sasanquol 20V, Negative-QTOF | splash10-004i-1005900000-2215fbb0a0689ca6e254 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sasanquol 40V, Negative-QTOF | splash10-01ox-4009300000-f59fe1788228d717c604 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sasanquol 10V, Negative-QTOF | splash10-004i-0000900000-ed006f256d0151ef0614 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sasanquol 20V, Negative-QTOF | splash10-004i-0000900000-ed006f256d0151ef0614 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sasanquol 40V, Negative-QTOF | splash10-002b-1009500000-61c288f2b6a1171bc8a2 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sasanquol 10V, Positive-QTOF | splash10-000i-0019000000-28a96bcc2ca377955518 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sasanquol 20V, Positive-QTOF | splash10-0006-9115000000-452b87eff8ae092d3587 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sasanquol 40V, Positive-QTOF | splash10-066r-9140000000-ac7b28d9a16f944e1431 | 2021-09-24 | Wishart Lab | View Spectrum |
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