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 17:56:23 UTC |
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Update Date | 2022-03-07 02:53:38 UTC |
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HMDB ID | HMDB0033226 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (1S,4R)-10-Hydroxyfenchone glucoside |
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Description | (1S,4R)-10-Hydroxyfenchone glucoside belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Based on a literature review a small amount of articles have been published on (1S,4R)-10-Hydroxyfenchone glucoside. |
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Structure | CC1(C)C2CCC(COC3OC(CO)C(O)C(O)C3O)(C2)C1=O InChI=1S/C16H26O7/c1-15(2)8-3-4-16(5-8,14(15)21)7-22-13-12(20)11(19)10(18)9(6-17)23-13/h8-13,17-20H,3-7H2,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C16H26O7 |
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Average Molecular Weight | 330.3734 |
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Monoisotopic Molecular Weight | 330.167853186 |
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IUPAC Name | 3,3-dimethyl-1-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)bicyclo[2.2.1]heptan-2-one |
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Traditional Name | 3,3-dimethyl-1-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)bicyclo[2.2.1]heptan-2-one |
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CAS Registry Number | 217960-75-3 |
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SMILES | CC1(C)C2CCC(COC3OC(CO)C(O)C(O)C3O)(C2)C1=O |
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InChI Identifier | InChI=1S/C16H26O7/c1-15(2)8-3-4-16(5-8,14(15)21)7-22-13-12(20)11(19)10(18)9(6-17)23-13/h8-13,17-20H,3-7H2,1-2H3 |
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InChI Key | WERYFGDRRGZFRG-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. |
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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 | Terpene glycosides |
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Direct Parent | Terpene glycosides |
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Alternative Parents | |
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Substituents | - Terpene glycoside
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- Bicyclic monoterpenoid
- Fenchane monoterpenoid
- Norbornane monoterpenoid
- Monoterpenoid
- Monosaccharide
- Oxane
- Ketone
- Secondary alcohol
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Alcohol
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Primary alcohol
- Organic oxygen compound
- Organooxygen compound
- 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 | |
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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 | 91 - 92 °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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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(1S,4R)-10-Hydroxyfenchone glucoside,1TMS,isomer #1 | CC1(C)C(=O)C2(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)CCC1C2 | 2668.2 | Semi standard non polar | 33892256 | (1S,4R)-10-Hydroxyfenchone glucoside,1TMS,isomer #2 | CC1(C)C(=O)C2(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)CCC1C2 | 2668.6 | Semi standard non polar | 33892256 | (1S,4R)-10-Hydroxyfenchone glucoside,1TMS,isomer #3 | CC1(C)C(=O)C2(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)CCC1C2 | 2666.6 | Semi standard non polar | 33892256 | (1S,4R)-10-Hydroxyfenchone glucoside,1TMS,isomer #4 | CC1(C)C(=O)C2(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)CCC1C2 | 2656.8 | Semi standard non polar | 33892256 | (1S,4R)-10-Hydroxyfenchone glucoside,2TMS,isomer #1 | CC1(C)C(=O)C2(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)CCC1C2 | 2662.0 | Semi standard non polar | 33892256 | (1S,4R)-10-Hydroxyfenchone glucoside,2TMS,isomer #2 | CC1(C)C(=O)C2(COC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)CCC1C2 | 2658.6 | Semi standard non polar | 33892256 | (1S,4R)-10-Hydroxyfenchone glucoside,2TMS,isomer #3 | CC1(C)C(=O)C2(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)CCC1C2 | 2641.7 | Semi standard non polar | 33892256 | (1S,4R)-10-Hydroxyfenchone glucoside,2TMS,isomer #4 | CC1(C)C(=O)C2(COC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)CCC1C2 | 2644.1 | Semi standard non polar | 33892256 | (1S,4R)-10-Hydroxyfenchone glucoside,2TMS,isomer #5 | CC1(C)C(=O)C2(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)CCC1C2 | 2641.4 | Semi standard non polar | 33892256 | (1S,4R)-10-Hydroxyfenchone glucoside,2TMS,isomer #6 | CC1(C)C(=O)C2(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)CCC1C2 | 2658.1 | Semi standard non polar | 33892256 | (1S,4R)-10-Hydroxyfenchone glucoside,3TMS,isomer #1 | CC1(C)C(=O)C2(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)CCC1C2 | 2622.1 | Semi standard non polar | 33892256 | (1S,4R)-10-Hydroxyfenchone glucoside,3TMS,isomer #2 | CC1(C)C(=O)C2(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)CCC1C2 | 2637.1 | Semi standard non polar | 33892256 | (1S,4R)-10-Hydroxyfenchone glucoside,3TMS,isomer #3 | CC1(C)C(=O)C2(COC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)CCC1C2 | 2620.7 | Semi standard non polar | 33892256 | (1S,4R)-10-Hydroxyfenchone glucoside,3TMS,isomer #4 | CC1(C)C(=O)C2(COC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)CCC1C2 | 2612.6 | Semi standard non polar | 33892256 | (1S,4R)-10-Hydroxyfenchone glucoside,4TMS,isomer #1 | CC1(C)C(=O)C2(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)CCC1C2 | 2629.6 | Semi standard non polar | 33892256 | (1S,4R)-10-Hydroxyfenchone glucoside,1TBDMS,isomer #1 | CC1(C)C(=O)C2(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)CCC1C2 | 2891.0 | Semi standard non polar | 33892256 | (1S,4R)-10-Hydroxyfenchone glucoside,1TBDMS,isomer #2 | CC1(C)C(=O)C2(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)CCC1C2 | 2901.3 | Semi standard non polar | 33892256 | (1S,4R)-10-Hydroxyfenchone glucoside,1TBDMS,isomer #3 | CC1(C)C(=O)C2(COC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)CCC1C2 | 2895.9 | Semi standard non polar | 33892256 | (1S,4R)-10-Hydroxyfenchone glucoside,1TBDMS,isomer #4 | CC1(C)C(=O)C2(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)CCC1C2 | 2881.9 | Semi standard non polar | 33892256 | (1S,4R)-10-Hydroxyfenchone glucoside,2TBDMS,isomer #1 | CC1(C)C(=O)C2(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)CCC1C2 | 3100.0 | Semi standard non polar | 33892256 | (1S,4R)-10-Hydroxyfenchone glucoside,2TBDMS,isomer #2 | CC1(C)C(=O)C2(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)CCC1C2 | 3093.8 | Semi standard non polar | 33892256 | (1S,4R)-10-Hydroxyfenchone glucoside,2TBDMS,isomer #3 | CC1(C)C(=O)C2(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)CCC1C2 | 3080.1 | Semi standard non polar | 33892256 | (1S,4R)-10-Hydroxyfenchone glucoside,2TBDMS,isomer #4 | CC1(C)C(=O)C2(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)CCC1C2 | 3088.3 | Semi standard non polar | 33892256 | (1S,4R)-10-Hydroxyfenchone glucoside,2TBDMS,isomer #5 | CC1(C)C(=O)C2(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)CCC1C2 | 3097.7 | Semi standard non polar | 33892256 | (1S,4R)-10-Hydroxyfenchone glucoside,2TBDMS,isomer #6 | CC1(C)C(=O)C2(COC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)CCC1C2 | 3101.6 | Semi standard non polar | 33892256 | (1S,4R)-10-Hydroxyfenchone glucoside,3TBDMS,isomer #1 | CC1(C)C(=O)C2(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)CCC1C2 | 3311.2 | Semi standard non polar | 33892256 | (1S,4R)-10-Hydroxyfenchone glucoside,3TBDMS,isomer #2 | CC1(C)C(=O)C2(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)CCC1C2 | 3310.8 | Semi standard non polar | 33892256 | (1S,4R)-10-Hydroxyfenchone glucoside,3TBDMS,isomer #3 | CC1(C)C(=O)C2(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)CCC1C2 | 3314.6 | Semi standard non polar | 33892256 | (1S,4R)-10-Hydroxyfenchone glucoside,3TBDMS,isomer #4 | CC1(C)C(=O)C2(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)CCC1C2 | 3319.3 | Semi standard non polar | 33892256 | (1S,4R)-10-Hydroxyfenchone glucoside,4TBDMS,isomer #1 | CC1(C)C(=O)C2(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)CCC1C2 | 3544.1 | 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 - (1S,4R)-10-Hydroxyfenchone glucoside GC-MS (Non-derivatized) - 70eV, Positive | splash10-08mi-9364000000-67a732f7fe1a40988a9e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (1S,4R)-10-Hydroxyfenchone glucoside GC-MS (4 TMS) - 70eV, Positive | splash10-0udi-1211149000-ceb915ceffb4a1992593 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (1S,4R)-10-Hydroxyfenchone glucoside 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 - (1S,4R)-10-Hydroxyfenchone glucoside 10V, Positive-QTOF | splash10-0w30-0908000000-3cab8918f7335f117ac7 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1S,4R)-10-Hydroxyfenchone glucoside 20V, Positive-QTOF | splash10-0uxr-2901000000-f7a36a0129efe6b5d3ee | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1S,4R)-10-Hydroxyfenchone glucoside 40V, Positive-QTOF | splash10-0udi-5900000000-4b71dce97200be8977ad | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1S,4R)-10-Hydroxyfenchone glucoside 10V, Negative-QTOF | splash10-004i-1619000000-a471c31998120f417677 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1S,4R)-10-Hydroxyfenchone glucoside 20V, Negative-QTOF | splash10-03g0-3912000000-8d7b6a480c4ffa28fae5 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1S,4R)-10-Hydroxyfenchone glucoside 40V, Negative-QTOF | splash10-05mx-9700000000-96f6a36b04e32fbc6c6d | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1S,4R)-10-Hydroxyfenchone glucoside 10V, Positive-QTOF | splash10-001i-0209000000-ff9fb74c73e7e1daa96f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1S,4R)-10-Hydroxyfenchone glucoside 20V, Positive-QTOF | splash10-0uei-0928000000-91f38468ef78a99abb45 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1S,4R)-10-Hydroxyfenchone glucoside 40V, Positive-QTOF | splash10-05nk-3903000000-894c89954c81fa009458 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1S,4R)-10-Hydroxyfenchone glucoside 10V, Negative-QTOF | splash10-004i-0009000000-1dbc4fa6bd9d0eda0450 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1S,4R)-10-Hydroxyfenchone glucoside 20V, Negative-QTOF | splash10-004i-9538000000-155cb3768ff538576099 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1S,4R)-10-Hydroxyfenchone glucoside 40V, Negative-QTOF | splash10-0a4i-9200000000-e9fc1e84d9567e158973 | 2021-09-22 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
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