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 17:34:27 UTC |
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Update Date | 2022-03-07 02:52:24 UTC |
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HMDB ID | HMDB0030053 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Neogrifolin |
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Description | Neogrifolin belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on Neogrifolin. |
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Structure | CC(C)=CCC\C(C)=C\CC\C(C)=C\CC1=C(O)C=C(O)C=C1C InChI=1S/C22H32O2/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-21-19(5)14-20(23)15-22(21)24/h8,10,12,14-15,23-24H,6-7,9,11,13H2,1-5H3/b17-10+,18-12+ |
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Synonyms | Value | Source |
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5-Methyl-6-(3,7,11-trimethyl-2,6,10-dodecatrienyl)-1,3-benzenediol | HMDB | e,e,5-Methyl-4-(3,7,11-trimethyl-2,6,10-dodecatrienyl)-1,3-benzenediol | HMDB | 4-Farnesyl-5-methylresorcinol | MeSH | 4-trans,trans-Farnesyl-5-methylresorcinol | MeSH | Neogrifolin | MeSH |
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Chemical Formula | C22H32O2 |
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Average Molecular Weight | 328.4883 |
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Monoisotopic Molecular Weight | 328.240230268 |
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IUPAC Name | 5-methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzene-1,3-diol |
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Traditional Name | 5-methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzene-1,3-diol |
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CAS Registry Number | 23665-96-5 |
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SMILES | CC(C)=CCC\C(C)=C\CC\C(C)=C\CC1=C(O)C=C(O)C=C1C |
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InChI Identifier | InChI=1S/C22H32O2/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-21-19(5)14-20(23)15-22(21)24/h8,10,12,14-15,23-24H,6-7,9,11,13H2,1-5H3/b17-10+,18-12+ |
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InChI Key | JWDIUXFSIWOGDP-VZRGJMDUSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive 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 | Sesquiterpenoids |
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Direct Parent | Sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Farsesane sesquiterpenoid
- Sesquiterpenoid
- Resorcinol
- M-cresol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Toluene
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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 | 0.0017 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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Neogrifolin,1TMS,isomer #1 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(C)C=C(O)C=C1O[Si](C)(C)C | 2637.9 | Semi standard non polar | 33892256 | Neogrifolin,1TMS,isomer #2 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(C)C=C(O[Si](C)(C)C)C=C1O | 2629.1 | Semi standard non polar | 33892256 | Neogrifolin,2TMS,isomer #1 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(C)C=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C | 2604.2 | Semi standard non polar | 33892256 | Neogrifolin,1TBDMS,isomer #1 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(C)C=C(O)C=C1O[Si](C)(C)C(C)(C)C | 2872.3 | Semi standard non polar | 33892256 | Neogrifolin,1TBDMS,isomer #2 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(C)C=C(O[Si](C)(C)C(C)(C)C)C=C1O | 2870.3 | Semi standard non polar | 33892256 | Neogrifolin,2TBDMS,isomer #1 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(C)C=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C | 3055.1 | 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 - Neogrifolin GC-MS (Non-derivatized) - 70eV, Positive | splash10-0bvj-3942000000-2bee1b20893cdc0d8a08 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Neogrifolin GC-MS (2 TMS) - 70eV, Positive | splash10-0a4i-4304900000-8004b6102d6cae802140 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Neogrifolin GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Neogrifolin 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 - Neogrifolin 10V, Positive-QTOF | splash10-004i-0539000000-d2c99c27b5596ce709e1 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neogrifolin 20V, Positive-QTOF | splash10-05tu-2921000000-6ed113fe181fe92ee21d | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neogrifolin 40V, Positive-QTOF | splash10-0gbi-7910000000-43a57f2b753a397f396a | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neogrifolin 10V, Negative-QTOF | splash10-004i-0009000000-9deea22091fca1c1a703 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neogrifolin 20V, Negative-QTOF | splash10-004i-0119000000-2830c70a408cdf2cb7de | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neogrifolin 40V, Negative-QTOF | splash10-00di-2972000000-e3cf7545558a1375f173 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neogrifolin 10V, Positive-QTOF | splash10-004i-1925000000-ab42c2a75ee536ecb5f2 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neogrifolin 20V, Positive-QTOF | splash10-0a4i-2900000000-fce9c0d9f700725a3416 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neogrifolin 40V, Positive-QTOF | splash10-0a4i-5900000000-65e36fb2d2ba08ddf60e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neogrifolin 10V, Negative-QTOF | splash10-004i-0009000000-1b4fcf167b50545a3bdf | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neogrifolin 20V, Negative-QTOF | splash10-004r-0917000000-52b5529bbfb0c7032ceb | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neogrifolin 40V, Negative-QTOF | splash10-002s-1920000000-3924713a5297a39b65b6 | 2021-09-22 | Wishart Lab | View Spectrum |
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