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 17:37:00 UTC |
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Update Date | 2022-03-07 02:52:34 UTC |
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HMDB ID | HMDB0030471 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 1,4-Ipomeadiol |
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Description | 1,4-Ipomeadiol belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. Based on a literature review very few articles have been published on 1,4-Ipomeadiol. |
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Structure | InChI=1S/C9H14O3/c1-7(10)2-3-9(11)8-4-5-12-6-8/h4-7,9-11H,2-3H2,1H3 |
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Synonyms | Value | Source |
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1-(3-Furanyl)-2,4-pentanediol | HMDB | 3-(1,4-Dihydroxypentyl)furan | HMDB |
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Chemical Formula | C9H14O3 |
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Average Molecular Weight | 170.2057 |
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Monoisotopic Molecular Weight | 170.094294314 |
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IUPAC Name | 1-(furan-3-yl)pentane-1,4-diol |
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Traditional Name | 1-(furan-3-yl)pentane-1,4-diol |
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CAS Registry Number | 53011-73-7 |
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SMILES | CC(O)CCC(O)C1=COC=C1 |
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InChI Identifier | InChI=1S/C9H14O3/c1-7(10)2-3-9(11)8-4-5-12-6-8/h4-7,9-11H,2-3H2,1H3 |
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InChI Key | AORCXYMSPVAQIZ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Heteroaromatic compounds |
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Sub Class | Not Available |
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Direct Parent | Heteroaromatic compounds |
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Alternative Parents | |
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Substituents | - Heteroaromatic compound
- Furan
- Secondary alcohol
- Oxacycle
- Organic oxygen compound
- Hydrocarbon derivative
- Aromatic alcohol
- Organooxygen compound
- Alcohol
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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 | 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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1,4-Ipomeadiol,1TMS,isomer #1 | CC(CCC(O)C1=COC=C1)O[Si](C)(C)C | 1528.1 | Semi standard non polar | 33892256 | 1,4-Ipomeadiol,1TMS,isomer #2 | CC(O)CCC(O[Si](C)(C)C)C1=COC=C1 | 1509.6 | Semi standard non polar | 33892256 | 1,4-Ipomeadiol,2TMS,isomer #1 | CC(CCC(O[Si](C)(C)C)C1=COC=C1)O[Si](C)(C)C | 1537.4 | Semi standard non polar | 33892256 | 1,4-Ipomeadiol,1TBDMS,isomer #1 | CC(CCC(O)C1=COC=C1)O[Si](C)(C)C(C)(C)C | 1750.4 | Semi standard non polar | 33892256 | 1,4-Ipomeadiol,1TBDMS,isomer #2 | CC(O)CCC(O[Si](C)(C)C(C)(C)C)C1=COC=C1 | 1720.1 | Semi standard non polar | 33892256 | 1,4-Ipomeadiol,2TBDMS,isomer #1 | CC(CCC(O[Si](C)(C)C(C)(C)C)C1=COC=C1)O[Si](C)(C)C(C)(C)C | 1952.4 | 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 - 1,4-Ipomeadiol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0002-9300000000-c201f56e2ccbdec49ca5 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,4-Ipomeadiol GC-MS (2 TMS) - 70eV, Positive | splash10-014i-4920000000-72bf84d1106c84b1dff9 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,4-Ipomeadiol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,4-Ipomeadiol 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 - 1,4-Ipomeadiol 10V, Positive-QTOF | splash10-0udr-0900000000-5557cd568f48c69afbc3 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,4-Ipomeadiol 20V, Positive-QTOF | splash10-0f79-5900000000-1cf6c0c3dc85465ec574 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,4-Ipomeadiol 40V, Positive-QTOF | splash10-0a4s-9300000000-827c87c14f982d5c76a5 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,4-Ipomeadiol 10V, Negative-QTOF | splash10-014i-1900000000-53c2d6858e92e07fb248 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,4-Ipomeadiol 20V, Negative-QTOF | splash10-014i-8900000000-465f88130d421a7581e2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,4-Ipomeadiol 40V, Negative-QTOF | splash10-014r-9500000000-afc6ff1398cc0a471373 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,4-Ipomeadiol 10V, Negative-QTOF | splash10-014i-9800000000-d109239f0f23016cb623 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,4-Ipomeadiol 20V, Negative-QTOF | splash10-014i-9100000000-25938e39032439550b2e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,4-Ipomeadiol 40V, Negative-QTOF | splash10-014i-9000000000-3449dcace44556a7e7fe | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,4-Ipomeadiol 10V, Positive-QTOF | splash10-0fe0-4900000000-df6d6d7383b9a813ce06 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,4-Ipomeadiol 20V, Positive-QTOF | splash10-0671-9200000000-8bdb9471b5b1bd39820c | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,4-Ipomeadiol 40V, Positive-QTOF | splash10-0le9-9000000000-dbd2b31dc79ac4911ac3 | 2021-09-23 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum |
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