Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 00:14:03 UTC |
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Update Date | 2022-03-07 02:55:58 UTC |
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HMDB ID | HMDB0038885 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Trilobinone |
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Description | Trilobinone belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review a small amount of articles have been published on Trilobinone. |
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Structure | CC(C)C1=CC2=C(C=C1O)C1(C)CCCC(C)(C)C1C(=O)C2O InChI=1S/C20H28O3/c1-11(2)12-9-13-14(10-15(12)21)20(5)8-6-7-19(3,4)18(20)17(23)16(13)22/h9-11,16,18,21-22H,6-8H2,1-5H3 |
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Synonyms | Not Available |
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Chemical Formula | C20H28O3 |
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Average Molecular Weight | 316.4345 |
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Monoisotopic Molecular Weight | 316.203844762 |
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IUPAC Name | 3,10-dihydroxy-4b,8,8-trimethyl-2-(propan-2-yl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-9-one |
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Traditional Name | 3,10-dihydroxy-2-isopropyl-4b,8,8-trimethyl-6,7,8a,10-tetrahydro-5H-phenanthren-9-one |
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CAS Registry Number | 128741-29-7 |
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SMILES | CC(C)C1=CC2=C(C=C1O)C1(C)CCCC(C)(C)C1C(=O)C2O |
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InChI Identifier | InChI=1S/C20H28O3/c1-11(2)12-9-13-14(10-15(12)21)20(5)8-6-7-19(3,4)18(20)17(23)16(13)22/h9-11,16,18,21-22H,6-8H2,1-5H3 |
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InChI Key | BXNFTNLOFARFOZ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. |
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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 | Diterpenoids |
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Direct Parent | Diterpenoids |
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Alternative Parents | |
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Substituents | - Abietane diterpenoid
- Diterpenoid
- Hydrophenanthrene
- Phenanthrene
- Tetralin
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Secondary alcohol
- Ketone
- Organooxygen compound
- Alcohol
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic 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 | 7.16 mg/L @ 25 °C (est) | The Good Scents Company Information System | 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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Trilobinone,1TMS,isomer #1 | CC(C)C1=CC2=C(C=C1O[Si](C)(C)C)C1(C)CCCC(C)(C)C1C(=O)C2O | 2706.4 | Semi standard non polar | 33892256 | Trilobinone,1TMS,isomer #2 | CC(C)C1=CC2=C(C=C1O)C1(C)CCCC(C)(C)C1C(=O)C2O[Si](C)(C)C | 2583.9 | Semi standard non polar | 33892256 | Trilobinone,1TMS,isomer #3 | CC(C)C1=CC2=C(C=C1O)C1(C)CCCC(C)(C)C1C(O[Si](C)(C)C)=C2O | 2606.7 | Semi standard non polar | 33892256 | Trilobinone,1TMS,isomer #4 | CC(C)C1=CC2=C(C=C1O)C1(C)CCCC(C)(C)C1=C(O[Si](C)(C)C)C2O | 2545.7 | Semi standard non polar | 33892256 | Trilobinone,2TMS,isomer #1 | CC(C)C1=CC2=C(C=C1O[Si](C)(C)C)C1(C)CCCC(C)(C)C1C(=O)C2O[Si](C)(C)C | 2597.1 | Semi standard non polar | 33892256 | Trilobinone,2TMS,isomer #2 | CC(C)C1=CC2=C(C=C1O[Si](C)(C)C)C1(C)CCCC(C)(C)C1C(O[Si](C)(C)C)=C2O | 2565.6 | Semi standard non polar | 33892256 | Trilobinone,2TMS,isomer #3 | CC(C)C1=CC2=C(C=C1O[Si](C)(C)C)C1(C)CCCC(C)(C)C1=C(O[Si](C)(C)C)C2O | 2528.4 | Semi standard non polar | 33892256 | Trilobinone,2TMS,isomer #4 | CC(C)C1=CC2=C(C=C1O)C1(C)CCCC(C)(C)C1C(O[Si](C)(C)C)=C2O[Si](C)(C)C | 2522.7 | Semi standard non polar | 33892256 | Trilobinone,2TMS,isomer #5 | CC(C)C1=CC2=C(C=C1O)C1(C)CCCC(C)(C)C1=C(O[Si](C)(C)C)C2O[Si](C)(C)C | 2458.8 | Semi standard non polar | 33892256 | Trilobinone,3TMS,isomer #1 | CC(C)C1=CC2=C(C=C1O[Si](C)(C)C)C1(C)CCCC(C)(C)C1C(O[Si](C)(C)C)=C2O[Si](C)(C)C | 2551.5 | Semi standard non polar | 33892256 | Trilobinone,3TMS,isomer #1 | CC(C)C1=CC2=C(C=C1O[Si](C)(C)C)C1(C)CCCC(C)(C)C1C(O[Si](C)(C)C)=C2O[Si](C)(C)C | 2637.4 | Standard non polar | 33892256 | Trilobinone,3TMS,isomer #2 | CC(C)C1=CC2=C(C=C1O[Si](C)(C)C)C1(C)CCCC(C)(C)C1=C(O[Si](C)(C)C)C2O[Si](C)(C)C | 2522.2 | Semi standard non polar | 33892256 | Trilobinone,3TMS,isomer #2 | CC(C)C1=CC2=C(C=C1O[Si](C)(C)C)C1(C)CCCC(C)(C)C1=C(O[Si](C)(C)C)C2O[Si](C)(C)C | 2618.3 | Standard non polar | 33892256 | Trilobinone,1TBDMS,isomer #1 | CC(C)C1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C1(C)CCCC(C)(C)C1C(=O)C2O | 2970.1 | Semi standard non polar | 33892256 | Trilobinone,1TBDMS,isomer #2 | CC(C)C1=CC2=C(C=C1O)C1(C)CCCC(C)(C)C1C(=O)C2O[Si](C)(C)C(C)(C)C | 2823.9 | Semi standard non polar | 33892256 | Trilobinone,1TBDMS,isomer #3 | CC(C)C1=CC2=C(C=C1O)C1(C)CCCC(C)(C)C1C(O[Si](C)(C)C(C)(C)C)=C2O | 2864.7 | Semi standard non polar | 33892256 | Trilobinone,1TBDMS,isomer #4 | CC(C)C1=CC2=C(C=C1O)C1(C)CCCC(C)(C)C1=C(O[Si](C)(C)C(C)(C)C)C2O | 2812.3 | Semi standard non polar | 33892256 | Trilobinone,2TBDMS,isomer #1 | CC(C)C1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C1(C)CCCC(C)(C)C1C(=O)C2O[Si](C)(C)C(C)(C)C | 3035.1 | Semi standard non polar | 33892256 | Trilobinone,2TBDMS,isomer #2 | CC(C)C1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C1(C)CCCC(C)(C)C1C(O[Si](C)(C)C(C)(C)C)=C2O | 3075.9 | Semi standard non polar | 33892256 | Trilobinone,2TBDMS,isomer #3 | CC(C)C1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C1(C)CCCC(C)(C)C1=C(O[Si](C)(C)C(C)(C)C)C2O | 3020.3 | Semi standard non polar | 33892256 | Trilobinone,2TBDMS,isomer #4 | CC(C)C1=CC2=C(C=C1O)C1(C)CCCC(C)(C)C1C(O[Si](C)(C)C(C)(C)C)=C2O[Si](C)(C)C(C)(C)C | 3001.4 | Semi standard non polar | 33892256 | Trilobinone,2TBDMS,isomer #5 | CC(C)C1=CC2=C(C=C1O)C1(C)CCCC(C)(C)C1=C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C | 2923.4 | Semi standard non polar | 33892256 | Trilobinone,3TBDMS,isomer #1 | CC(C)C1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C1(C)CCCC(C)(C)C1C(O[Si](C)(C)C(C)(C)C)=C2O[Si](C)(C)C(C)(C)C | 3217.6 | Semi standard non polar | 33892256 | Trilobinone,3TBDMS,isomer #1 | CC(C)C1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C1(C)CCCC(C)(C)C1C(O[Si](C)(C)C(C)(C)C)=C2O[Si](C)(C)C(C)(C)C | 3253.3 | Standard non polar | 33892256 | Trilobinone,3TBDMS,isomer #2 | CC(C)C1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C1(C)CCCC(C)(C)C1=C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C | 3143.6 | Semi standard non polar | 33892256 | Trilobinone,3TBDMS,isomer #2 | CC(C)C1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C1(C)CCCC(C)(C)C1=C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C | 3261.4 | 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 - Trilobinone GC-MS (Non-derivatized) - 70eV, Positive | splash10-0fki-0191000000-98595f0528bb2a54b38d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Trilobinone GC-MS (2 TMS) - 70eV, Positive | splash10-014j-0002900000-8a21aeb00f64cf516884 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Trilobinone 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 - Trilobinone 10V, Positive-QTOF | splash10-014i-0139000000-1abdd15b52c715ece83a | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Trilobinone 20V, Positive-QTOF | splash10-00n0-3593000000-e3241372d4cba7ab234e | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Trilobinone 40V, Positive-QTOF | splash10-0kur-9320000000-311a761915a1039710e7 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Trilobinone 10V, Negative-QTOF | splash10-014i-0009000000-a34abb485ad515bb6894 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Trilobinone 20V, Negative-QTOF | splash10-014i-0029000000-1a8ca29d5544a342c512 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Trilobinone 40V, Negative-QTOF | splash10-006t-0290000000-2a8d72cbef20cce99ce0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Trilobinone 10V, Negative-QTOF | splash10-014i-0009000000-d337ec43015bf5d00be6 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Trilobinone 20V, Negative-QTOF | splash10-014i-0019000000-386c49bd5d27f22fa97a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Trilobinone 40V, Negative-QTOF | splash10-052b-0090000000-007838010df766cabb3d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Trilobinone 10V, Positive-QTOF | splash10-014j-0098000000-84d1204a852671417412 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Trilobinone 20V, Positive-QTOF | splash10-014i-0189000000-473b55d22cc7de65c6fb | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Trilobinone 40V, Positive-QTOF | splash10-00v3-5941000000-e598136c8ea8be9898db | 2021-09-22 | Wishart Lab | View Spectrum |
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