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 23:47:46 UTC |
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Update Date | 2022-03-07 02:55:47 UTC |
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HMDB ID | HMDB0038476 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 7-Hydroxytrichodermol |
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Description | 5,5-Dibutyl-4,5-dihydro-2(3H)furanone, also known as 4,4-dibutyl-g-butyrolactone or 4-butyl-4-hydroxyoctanoic acid lactone, belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. 5,5-Dibutyl-4,5-dihydro-2(3H)furanone is an extremely weak basic (essentially neutral) compound (based on its pKa). 5,5-Dibutyl-4,5-dihydro-2(3H)furanone is a butter, coconut, and oily tasting compound. Outside of the human body,. |
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Structure | CC1=CC2OC3CC(O)C(C)(C33CO3)C2(C)C(O)C1 InChI=1S/C15H22O4/c1-8-4-9(16)13(2)11(5-8)19-12-6-10(17)14(13,3)15(12)7-18-15/h5,9-12,16-17H,4,6-7H2,1-3H3 |
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Synonyms | Value | Source |
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4,4-Dibutyl-4-hydroxybutyric acid gamma-lactone | HMDB | 4,4-Dibutyl-g-butyrolactone | HMDB | 4,4-Dibutyl-gamma-butyrolactone | HMDB | 4-Butyl-4-hydroxyoctanoic acid lactone | HMDB | 5,5-Dibutyldihydro-2(3H)-furanone | HMDB | 5,5-Dibutyldihydrofuran-2(3H)-one | HMDB | Dibutylbutyrolactone | HMDB | FEMA 2372 | HMDB | 7alpha-Hydroxytrichodermol | HMDB | 7-Hydroxytrichodermol | MeSH |
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Chemical Formula | C15H22O4 |
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Average Molecular Weight | 266.3328 |
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Monoisotopic Molecular Weight | 266.151809192 |
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IUPAC Name | 1',2',5'-trimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-ene-3',11'-diol |
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Traditional Name | 1',2',5'-trimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-ene-3',11'-diol |
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CAS Registry Number | 99624-08-5 |
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SMILES | CC1=CC2OC3CC(O)C(C)(C33CO3)C2(C)C(O)C1 |
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InChI Identifier | InChI=1S/C15H22O4/c1-8-4-9(16)13(2)11(5-8)19-12-6-10(17)14(13,3)15(12)7-18-15/h5,9-12,16-17H,4,6-7H2,1-3H3 |
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InChI Key | HSKDIWXLQLBLPQ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Lactones |
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Sub Class | Gamma butyrolactones |
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Direct Parent | Gamma butyrolactones |
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Alternative Parents | |
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Substituents | - Gamma butyrolactone
- Tetrahydrofuran
- Carboxylic acid ester
- Oxacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic 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 | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 214 - 215 °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 SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DarkChem | [M+H]+ | 162.324 | 31661259 | DarkChem | [M-H]- | 158.431 | 31661259 | DeepCCS | [M-2H]- | 195.39 | 30932474 | DeepCCS | [M+Na]+ | 170.772 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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7-Hydroxytrichodermol,1TMS,isomer #1 | CC1=CC2OC3CC(O[Si](C)(C)C)C(C)(C34CO4)C2(C)C(O)C1 | 2164.5 | Semi standard non polar | 33892256 | 7-Hydroxytrichodermol,1TMS,isomer #2 | CC1=CC2OC3CC(O)C(C)(C34CO4)C2(C)C(O[Si](C)(C)C)C1 | 2146.1 | Semi standard non polar | 33892256 | 7-Hydroxytrichodermol,2TMS,isomer #1 | CC1=CC2OC3CC(O[Si](C)(C)C)C(C)(C34CO4)C2(C)C(O[Si](C)(C)C)C1 | 2158.8 | Semi standard non polar | 33892256 | 7-Hydroxytrichodermol,1TBDMS,isomer #1 | CC1=CC2OC3CC(O[Si](C)(C)C(C)(C)C)C(C)(C34CO4)C2(C)C(O)C1 | 2430.8 | Semi standard non polar | 33892256 | 7-Hydroxytrichodermol,1TBDMS,isomer #2 | CC1=CC2OC3CC(O)C(C)(C34CO4)C2(C)C(O[Si](C)(C)C(C)(C)C)C1 | 2381.8 | Semi standard non polar | 33892256 | 7-Hydroxytrichodermol,2TBDMS,isomer #1 | CC1=CC2OC3CC(O[Si](C)(C)C(C)(C)C)C(C)(C34CO4)C2(C)C(O[Si](C)(C)C(C)(C)C)C1 | 2623.6 | 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 - 7-Hydroxytrichodermol GC-MS (Non-derivatized) - 70eV, Positive | splash10-00dj-5890000000-5cd6126ef08e296064c7 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-Hydroxytrichodermol GC-MS (2 TMS) - 70eV, Positive | splash10-0002-4789000000-a9157318c65d1255fe77 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-Hydroxytrichodermol 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 - 7-Hydroxytrichodermol 10V, Positive-QTOF | splash10-00kb-0090000000-cb08099d04536ed211ef | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxytrichodermol 20V, Positive-QTOF | splash10-000w-0980000000-81bc99dcf87e9dc20d77 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxytrichodermol 40V, Positive-QTOF | splash10-0089-8960000000-68a439b7cb5ded20e51e | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxytrichodermol 10V, Negative-QTOF | splash10-014i-0190000000-54ae5f99a1efe0b87c4e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxytrichodermol 20V, Negative-QTOF | splash10-00kk-0590000000-c6e12890b2e020c44196 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxytrichodermol 40V, Negative-QTOF | splash10-000m-6900000000-10e611df76f5d4e39d06 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxytrichodermol 10V, Positive-QTOF | splash10-014i-0090000000-b487f7104f3ad8cc7dc3 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxytrichodermol 20V, Positive-QTOF | splash10-016r-0690000000-58ec82f05f879e52784c | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxytrichodermol 40V, Positive-QTOF | splash10-0a6r-2930000000-32596209ec30d49c89ca | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxytrichodermol 10V, Negative-QTOF | splash10-014i-0090000000-c6cc318d73093d112373 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxytrichodermol 20V, Negative-QTOF | splash10-014i-0090000000-e2aead46bc075141779f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Hydroxytrichodermol 40V, Negative-QTOF | splash10-014i-0090000000-daae0c1a2f7661b6ae81 | 2021-09-24 | 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) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
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