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 21:04:43 UTC |
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Update Date | 2022-03-07 02:54:44 UTC |
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HMDB ID | HMDB0036013 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (R)-3,4-Dihydro-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-ol |
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Description | (R)-3,4-Dihydro-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-ol 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 (R)-3,4-Dihydro-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-ol. |
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Structure | CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC1CCC2=CC(O)=CC=C2O1 InChI=1S/C25H36O2/c1-19(2)8-5-9-20(3)10-6-11-21(4)12-7-13-24-16-14-22-18-23(26)15-17-25(22)27-24/h8,10,12,15,17-18,24,26H,5-7,9,11,13-14,16H2,1-4H3/b20-10+,21-12+ |
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Synonyms | Not Available |
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Chemical Formula | C25H36O2 |
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Average Molecular Weight | 368.5521 |
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Monoisotopic Molecular Weight | 368.271530396 |
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IUPAC Name | 2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-1-benzopyran-6-ol |
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Traditional Name | 2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-1-benzopyran-6-ol |
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CAS Registry Number | Not Available |
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SMILES | CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC1CCC2=CC(O)=CC=C2O1 |
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InChI Identifier | InChI=1S/C25H36O2/c1-19(2)8-5-9-20(3)10-6-11-21(4)12-7-13-24-16-14-22-18-23(26)15-17-25(22)27-24/h8,10,12,15,17-18,24,26H,5-7,9,11,13-14,16H2,1-4H3/b20-10+,21-12+ |
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InChI Key | WSTGHGHPTQPFAP-YARIIHNNSA-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 | - Diterpenoid
- 1-benzopyran
- Benzopyran
- Chromane
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Benzenoid
- Oxacycle
- Organoheterocyclic compound
- Ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic 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 | 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 IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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(R)-3,4-Dihydro-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-ol | CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC1CCC2=CC(O)=CC=C2O1 | 3814.4 | Standard polar | 33892256 | (R)-3,4-Dihydro-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-ol | CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC1CCC2=CC(O)=CC=C2O1 | 2930.1 | Standard non polar | 33892256 | (R)-3,4-Dihydro-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-ol | CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC1CCC2=CC(O)=CC=C2O1 | 3054.2 | Semi standard non polar | 33892256 |
DerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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(R)-3,4-Dihydro-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-ol,1TMS,isomer #1 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC1CCC2=CC(O[Si](C)(C)C)=CC=C2O1 | 2984.8 | Semi standard non polar | 33892256 | (R)-3,4-Dihydro-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-ol,1TBDMS,isomer #1 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC1CCC2=CC(O[Si](C)(C)C(C)(C)C)=CC=C2O1 | 3225.5 | 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 - (R)-3,4-Dihydro-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-ol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0ktr-4492000000-f6df191855fce5b860c4 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (R)-3,4-Dihydro-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-ol GC-MS (1 TMS) - 70eV, Positive | splash10-056r-8678900000-d632f3bf1241d15e9d13 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (R)-3,4-Dihydro-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-ol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (R)-3,4-Dihydro-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-ol 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 - (R)-3,4-Dihydro-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-ol 10V, Positive-QTOF | splash10-00xr-0904000000-bb1b8f0a6302c3a79fd9 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-3,4-Dihydro-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-ol 20V, Positive-QTOF | splash10-00di-0910000000-237e45427bfc361b3443 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-3,4-Dihydro-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-ol 40V, Positive-QTOF | splash10-00di-3920000000-8ad7e32f81b02dbd687c | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-3,4-Dihydro-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-ol 10V, Negative-QTOF | splash10-014i-0309000000-d0145369cb00dc7f8f27 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-3,4-Dihydro-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-ol 20V, Negative-QTOF | splash10-01b9-0906000000-5c4c2b4649b5199727e5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-3,4-Dihydro-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-ol 40V, Negative-QTOF | splash10-00di-1901000000-88c55c2da97eadc88c9a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-3,4-Dihydro-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-ol 10V, Negative-QTOF | splash10-014i-0009000000-1867270e7fba0de64875 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-3,4-Dihydro-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-ol 20V, Negative-QTOF | splash10-014i-0129000000-c7b6bec11f04b8a23173 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-3,4-Dihydro-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-ol 40V, Negative-QTOF | splash10-03fr-2942000000-638a2c724d5720e60593 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-3,4-Dihydro-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-ol 10V, Positive-QTOF | splash10-014i-3159000000-6c7b0da54cd84537dd22 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-3,4-Dihydro-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-ol 20V, Positive-QTOF | splash10-0a59-4391000000-73f7c5f4544a591b8850 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-3,4-Dihydro-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-ol 40V, Positive-QTOF | splash10-0a4m-5910000000-8e26ca7a82a04bd98cc7 | 2021-09-23 | Wishart Lab | View Spectrum |
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