Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 19:22:59 UTC |
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Update Date | 2021-09-26 23:14:53 UTC |
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HMDB ID | HMDB0258162 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | (1R,2S,4S,6R,7S,8R,9S,12S,13S)-7,9,13-Trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-ol |
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Description | 7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-ol belongs to the class of organic compounds known as furostanes and derivatives. Furostanes and derivatives are compounds containing or derived from the steroid parent furostane, which is a 16b,22-epoxycholestane derivative, the extra ring being labeled as\nring E. Based on a literature review very few articles have been published on 7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). (1r,2s,4s,6r,7s,8r,9s,12s,13s)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-ol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (1R,2S,4S,6R,7S,8R,9S,12S,13S)-7,9,13-Trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-ol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | CC(C)CCC1OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C InChI=1S/C27H46O2/c1-16(2)6-9-23-17(3)25-24(29-23)15-22-20-8-7-18-14-19(28)10-12-26(18,4)21(20)11-13-27(22,25)5/h16-25,28H,6-15H2,1-5H3 |
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Synonyms | Not Available |
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Chemical Formula | C27H46O2 |
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Average Molecular Weight | 402.663 |
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Monoisotopic Molecular Weight | 402.349780721 |
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IUPAC Name | 7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-16-ol |
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Traditional Name | 7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-16-ol |
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CAS Registry Number | Not Available |
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SMILES | CC(C)CCC1OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C |
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InChI Identifier | InChI=1S/C27H46O2/c1-16(2)6-9-23-17(3)25-24(29-23)15-22-20-8-7-18-14-19(28)10-12-26(18,4)21(20)11-13-27(22,25)5/h16-25,28H,6-15H2,1-5H3 |
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InChI Key | IXJHLLFJBGNPEW-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as furostanes and derivatives. Furostanes and derivatives are compounds containing or derived from the steroid parent furostane, which is a 16b,22-epoxycholestane derivative, the extra ring being labeled as\nring E. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Steroids and steroid derivatives |
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Sub Class | Furostanes and derivatives |
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Direct Parent | Furostanes and derivatives |
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Alternative Parents | |
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Substituents | - Furostane-skeleton
- Hydroxysteroid
- 3-hydroxysteroid
- Tetrahydrofuran
- Cyclic alcohol
- Secondary alcohol
- Oxacycle
- Organoheterocyclic compound
- Ether
- Dialkyl ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic 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 | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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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 IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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(1R,2S,4S,6R,7S,8R,9S,12S,13S)-7,9,13-Trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-ol | CC(C)CCC1OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C | 2708.4 | Standard polar | 33892256 | (1R,2S,4S,6R,7S,8R,9S,12S,13S)-7,9,13-Trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-ol | CC(C)CCC1OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C | 3048.0 | Standard non polar | 33892256 | (1R,2S,4S,6R,7S,8R,9S,12S,13S)-7,9,13-Trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-ol | CC(C)CCC1OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C | 3249.3 | 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 - (1R,2S,4S,6R,7S,8R,9S,12S,13S)-7,9,13-Trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-ol GC-MS (Non-derivatized) - 70eV, Positive | splash10-00el-1129000000-15a7e691f188b7964322 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (1R,2S,4S,6R,7S,8R,9S,12S,13S)-7,9,13-Trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-ol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (1R,2S,4S,6R,7S,8R,9S,12S,13S)-7,9,13-Trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-ol GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (1R,2S,4S,6R,7S,8R,9S,12S,13S)-7,9,13-Trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-ol GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum |
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