Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2005-11-16 15:48:42 UTC |
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Update Date | 2022-03-07 02:49:09 UTC |
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HMDB ID | HMDB0001421 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 4,4-Dimethyl-14a-formyl-5a-cholesta-8,24-dien-3b-ol |
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Description | 4,4-Dimethyl-14a-formyl-5a-cholesta-8,24-dien-3b-ol, also known as 32-ketolanosterol, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 4,4-Dimethyl-14a-formyl-5a-cholesta-8,24-dien-3b-ol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | [H][C@@]1(CC[C@@]2(C=O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC3)[C@H](C)CCC=C(C)C InChI=1S/C30H48O2/c1-20(2)9-8-10-21(3)22-14-18-30(19-31)24-11-12-25-27(4,5)26(32)15-16-28(25,6)23(24)13-17-29(22,30)7/h9,19,21-22,25-26,32H,8,10-18H2,1-7H3/t21-,22-,25?,26+,28-,29-,30-/m1/s1 |
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Synonyms | Value | Source |
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4,4-Dimethyl-14-alpha-formyl-5-alpha-cholesta-8,24-dien-3-beta-ol | HMDB | 32-Ketolanosterol | HMDB | 32-Oxolanosterol | HMDB |
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Chemical Formula | C30H48O2 |
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Average Molecular Weight | 440.7009 |
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Monoisotopic Molecular Weight | 440.36543078 |
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IUPAC Name | (2S,5S,11S,14R,15R)-5-hydroxy-2,6,6,15-tetramethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-11-carbaldehyde |
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Traditional Name | (2S,5S,11S,14R,15R)-5-hydroxy-2,6,6,15-tetramethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-11-carbaldehyde |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@]1(CC[C@@]2(C=O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC3)[C@H](C)CCC=C(C)C |
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InChI Identifier | InChI=1S/C30H48O2/c1-20(2)9-8-10-21(3)22-14-18-30(19-31)24-11-12-25-27(4,5)26(32)15-16-28(25,6)23(24)13-17-29(22,30)7/h9,19,21-22,25-26,32H,8,10-18H2,1-7H3/t21-,22-,25?,26+,28-,29-,30-/m1/s1 |
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InChI Key | PGGIMLIQOHYFIS-DHVLVQQASA-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
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aldehyde
- 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 | Not Available | 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 - 4,4-Dimethyl-14a-formyl-5a-cholesta-8,24-dien-3b-ol GC-MS (Non-derivatized) - 70eV, Positive | splash10-03fr-1106900000-7aab9771b01bd8d00056 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4,4-Dimethyl-14a-formyl-5a-cholesta-8,24-dien-3b-ol GC-MS (1 TMS) - 70eV, Positive | splash10-000t-3001900000-f134e72d3582d21e0664 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4,4-Dimethyl-14a-formyl-5a-cholesta-8,24-dien-3b-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 - 4,4-Dimethyl-14a-formyl-5a-cholesta-8,24-dien-3b-ol 10V, Positive-QTOF | splash10-00dl-0002900000-c7cb7f642c57069745e5 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,4-Dimethyl-14a-formyl-5a-cholesta-8,24-dien-3b-ol 20V, Positive-QTOF | splash10-0603-4129600000-5a26eeaec1a5089583d9 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,4-Dimethyl-14a-formyl-5a-cholesta-8,24-dien-3b-ol 40V, Positive-QTOF | splash10-0ldj-6649400000-c2692444f2f4c879237e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,4-Dimethyl-14a-formyl-5a-cholesta-8,24-dien-3b-ol 10V, Negative-QTOF | splash10-000i-0000900000-6613d7f8db1fcde9fb27 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,4-Dimethyl-14a-formyl-5a-cholesta-8,24-dien-3b-ol 20V, Negative-QTOF | splash10-000i-0000900000-d015bfee408f8bafb7a7 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,4-Dimethyl-14a-formyl-5a-cholesta-8,24-dien-3b-ol 40V, Negative-QTOF | splash10-05fs-1015900000-2b86fef05c75c40eb7bc | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,4-Dimethyl-14a-formyl-5a-cholesta-8,24-dien-3b-ol 10V, Positive-QTOF | splash10-0006-3009600000-e0b58da327ec6d173a77 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,4-Dimethyl-14a-formyl-5a-cholesta-8,24-dien-3b-ol 20V, Positive-QTOF | splash10-0pvm-9017000000-91a8efb0b609c6db55e2 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,4-Dimethyl-14a-formyl-5a-cholesta-8,24-dien-3b-ol 40V, Positive-QTOF | splash10-006w-7396000000-6682c890c67ce46be46b | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,4-Dimethyl-14a-formyl-5a-cholesta-8,24-dien-3b-ol 10V, Negative-QTOF | splash10-000i-0000900000-bdfe62598d8cbf35f2e9 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,4-Dimethyl-14a-formyl-5a-cholesta-8,24-dien-3b-ol 20V, Negative-QTOF | splash10-000i-0000900000-d8c7ab0b67c428c11155 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,4-Dimethyl-14a-formyl-5a-cholesta-8,24-dien-3b-ol 40V, Negative-QTOF | splash10-052s-0013900000-d1c647bfbc1a10924eb4 | 2021-09-25 | Wishart Lab | View Spectrum |
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