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 19:27:12 UTC |
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Update Date | 2022-03-07 02:54:09 UTC |
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HMDB ID | HMDB0034576 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3-Acetoxyscirpene-4,15-diol |
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Description | 2-Hexenyl butanoate, also known as (e)-2-hexenyl butyrate or fema 3926, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. 2-Hexenyl butanoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
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Structure | CC(=O)OC1C(O)C2(C)C3(CO3)C1OC1C=C(C)CCC21CO InChI=1S/C17H24O6/c1-9-4-5-16(7-18)11(6-9)23-14-12(22-10(2)19)13(20)15(16,3)17(14)8-21-17/h6,11-14,18,20H,4-5,7-8H2,1-3H3 |
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Synonyms | Value | Source |
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2-Hexenyl butanoic acid | Generator | (2E)-2-Hexenyl butyrate | HMDB | (e)-2-Hexen-1-ol, butanoate | HMDB | (e)-2-Hexenyl butanoate | HMDB | (e)-2-Hexenyl butyrate | HMDB | 2-Hexenyl ester(Z)-butanoic acid | HMDB | FEMA 3926 | HMDB | trans-2-Hexenyl butanoate | HMDB | trans-2-Hexenyl butyrate | HMDB | trans-2-Hexenyl N-butyrate | HMDB | trans-2-HEXENYLBUTYRATE | HMDB | (3-alpha,4-beta-)-3-Acetoxyscirpene-4,15-diol | HMDB | 11'-Hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-10'-yl acetic acid | Generator |
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Chemical Formula | C17H24O6 |
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Average Molecular Weight | 324.3689 |
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Monoisotopic Molecular Weight | 324.1572885 |
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IUPAC Name | 11'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-10'-yl acetate |
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Traditional Name | 11'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-10'-yl acetate |
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CAS Registry Number | 70402-13-0 |
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SMILES | CC(=O)OC1C(O)C2(C)C3(CO3)C1OC1C=C(C)CCC21CO |
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InChI Identifier | InChI=1S/C17H24O6/c1-9-4-5-16(7-18)11(6-9)23-14-12(22-10(2)19)13(20)15(16,3)17(14)8-21-17/h6,11-14,18,20H,4-5,7-8H2,1-3H3 |
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InChI Key | NFFRTZSZVQIMDJ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty acid esters |
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Direct Parent | Fatty acid esters |
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Alternative Parents | |
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Substituents | - Fatty acid ester
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | |
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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 | 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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3-Acetoxyscirpene-4,15-diol,1TMS,isomer #1 | CC(=O)OC1C2OC3C=C(C)CCC3(CO)C(C)(C1O[Si](C)(C)C)C21CO1 | 2437.5 | Semi standard non polar | 33892256 | 3-Acetoxyscirpene-4,15-diol,1TMS,isomer #2 | CC(=O)OC1C2OC3C=C(C)CCC3(CO[Si](C)(C)C)C(C)(C1O)C21CO1 | 2399.8 | Semi standard non polar | 33892256 | 3-Acetoxyscirpene-4,15-diol,2TMS,isomer #1 | CC(=O)OC1C2OC3C=C(C)CCC3(CO[Si](C)(C)C)C(C)(C1O[Si](C)(C)C)C21CO1 | 2406.9 | Semi standard non polar | 33892256 | 3-Acetoxyscirpene-4,15-diol,1TBDMS,isomer #1 | CC(=O)OC1C2OC3C=C(C)CCC3(CO)C(C)(C1O[Si](C)(C)C(C)(C)C)C21CO1 | 2684.1 | Semi standard non polar | 33892256 | 3-Acetoxyscirpene-4,15-diol,1TBDMS,isomer #2 | CC(=O)OC1C2OC3C=C(C)CCC3(CO[Si](C)(C)C(C)(C)C)C(C)(C1O)C21CO1 | 2641.5 | Semi standard non polar | 33892256 | 3-Acetoxyscirpene-4,15-diol,2TBDMS,isomer #1 | CC(=O)OC1C2OC3C=C(C)CCC3(CO[Si](C)(C)C(C)(C)C)C(C)(C1O[Si](C)(C)C(C)(C)C)C21CO1 | 2879.2 | 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 - 3-Acetoxyscirpene-4,15-diol GC-MS (Non-derivatized) - 70eV, Positive | splash10-00du-3981000000-4b3d0372bb25dd3c6674 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Acetoxyscirpene-4,15-diol GC-MS (2 TMS) - 70eV, Positive | splash10-002g-4291200000-377d1cbcbb354bfbdd99 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Acetoxyscirpene-4,15-diol 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 - 3-Acetoxyscirpene-4,15-diol 10V, Positive-QTOF | splash10-056r-0069000000-4cb5715dfafc9651186f | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Acetoxyscirpene-4,15-diol 20V, Positive-QTOF | splash10-0aor-1494000000-a7912aa2bd1e4b1b706c | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Acetoxyscirpene-4,15-diol 40V, Positive-QTOF | splash10-014i-9470000000-1bc983cfa72e54e48460 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Acetoxyscirpene-4,15-diol 10V, Negative-QTOF | splash10-00di-2069000000-a3625f03328c7f4a26c3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Acetoxyscirpene-4,15-diol 20V, Negative-QTOF | splash10-0a4i-5393000000-af4aba9897b36e553eb9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Acetoxyscirpene-4,15-diol 40V, Negative-QTOF | splash10-0a4i-9700000000-052d99ea358f2383c465 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Acetoxyscirpene-4,15-diol 10V, Positive-QTOF | splash10-004i-0029000000-ef8f490d2b19b4246c79 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Acetoxyscirpene-4,15-diol 20V, Positive-QTOF | splash10-056r-0098000000-7e9c9a2fe6b2ce028450 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Acetoxyscirpene-4,15-diol 40V, Positive-QTOF | splash10-0k97-8691000000-ccae418670c4f63445f9 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Acetoxyscirpene-4,15-diol 10V, Negative-QTOF | splash10-00di-0009000000-fdc1f5bf2fb6e471fcb9 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Acetoxyscirpene-4,15-diol 20V, Negative-QTOF | splash10-03k9-0095000000-0fab9f43e4548f091c8a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Acetoxyscirpene-4,15-diol 40V, Negative-QTOF | splash10-0gx0-1090000000-592db9b2f315c39b85cc | 2021-09-22 | 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) | 2021-09-25 | Wishart Lab | View Spectrum | 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 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 |
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