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 02:20:52 UTC |
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Update Date | 2022-03-07 02:56:43 UTC |
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HMDB ID | HMDB0040765 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 4-Methoxy-5-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-1,3-benzenediol |
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Description | 4-Methoxy-5-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-1,3-benzenediol 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 4-Methoxy-5-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-1,3-benzenediol. |
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Structure | COC1=C(O)C=C(O)C=C1C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C InChI=1S/C27H40O3/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-24-18-25(28)19-26(29)27(24)30-6/h10,12,14,16,18-19,28-29H,7-9,11,13,15,17H2,1-6H3/b21-12+,22-14+,23-16+ |
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Synonyms | Not Available |
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Chemical Formula | C27H40O3 |
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Average Molecular Weight | 412.6047 |
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Monoisotopic Molecular Weight | 412.297745146 |
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IUPAC Name | 4-methoxy-5-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]benzene-1,3-diol |
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Traditional Name | 4-methoxy-5-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]benzene-1,3-diol |
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CAS Registry Number | 126398-85-4 |
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SMILES | COC1=C(O)C=C(O)C=C1C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C |
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InChI Identifier | InChI=1S/C27H40O3/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-24-18-25(28)19-26(29)27(24)30-6/h10,12,14,16,18-19,28-29H,7-9,11,13,15,17H2,1-6H3/b21-12+,22-14+,23-16+ |
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InChI Key | IYYFMQHGUZBMKD-MLAGYPMBSA-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
- Methoxyphenol
- 4-alkoxyphenol
- Phenoxy compound
- Anisole
- Phenol ether
- Methoxybenzene
- Resorcinol
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Ether
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- 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 | 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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4-Methoxy-5-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-1,3-benzenediol | COC1=C(O)C=C(O)C=C1C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C | 4465.2 | Standard polar | 33892256 | 4-Methoxy-5-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-1,3-benzenediol | COC1=C(O)C=C(O)C=C1C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C | 3014.3 | Standard non polar | 33892256 | 4-Methoxy-5-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-1,3-benzenediol | COC1=C(O)C=C(O)C=C1C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C | 3246.1 | Semi standard non polar | 33892256 |
DerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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4-Methoxy-5-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-1,3-benzenediol,1TMS,isomer #1 | COC1=C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C=C(O)C=C1O[Si](C)(C)C | 3157.0 | Semi standard non polar | 33892256 | 4-Methoxy-5-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-1,3-benzenediol,1TMS,isomer #2 | COC1=C(O)C=C(O[Si](C)(C)C)C=C1C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C | 3134.3 | Semi standard non polar | 33892256 | 4-Methoxy-5-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-1,3-benzenediol,2TMS,isomer #1 | COC1=C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C | 3114.9 | Semi standard non polar | 33892256 | 4-Methoxy-5-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-1,3-benzenediol,1TBDMS,isomer #1 | COC1=C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C=C(O)C=C1O[Si](C)(C)C(C)(C)C | 3363.0 | Semi standard non polar | 33892256 | 4-Methoxy-5-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-1,3-benzenediol,1TBDMS,isomer #2 | COC1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C1C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C | 3342.4 | Semi standard non polar | 33892256 | 4-Methoxy-5-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-1,3-benzenediol,2TBDMS,isomer #1 | COC1=C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C | 3538.3 | 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 - 4-Methoxy-5-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-1,3-benzenediol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a6v-2598000000-a6e20355f1ed44cce7d5 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Methoxy-5-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-1,3-benzenediol GC-MS (2 TMS) - 70eV, Positive | splash10-0006-3213890000-8b33e9d81cdc13ea3abc | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Methoxy-5-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-1,3-benzenediol 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 - 4-Methoxy-5-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-1,3-benzenediol 10V, Positive-QTOF | splash10-03di-0444900000-a5f5da24a5378e899676 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methoxy-5-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-1,3-benzenediol 20V, Positive-QTOF | splash10-0ktf-3963000000-f10f70a0011577eb941f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methoxy-5-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-1,3-benzenediol 40V, Positive-QTOF | splash10-0ldi-8954000000-861b20339ce796ef570a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methoxy-5-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-1,3-benzenediol 10V, Negative-QTOF | splash10-03di-0000900000-10325e8e5296a4b24faf | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methoxy-5-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-1,3-benzenediol 20V, Negative-QTOF | splash10-03di-0008900000-c00d014f4670e91be834 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methoxy-5-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-1,3-benzenediol 40V, Negative-QTOF | splash10-00kn-2119000000-ca1901daad7d95e0509a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methoxy-5-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-1,3-benzenediol 10V, Positive-QTOF | splash10-03di-5393400000-be668a5d2a993cd32aa2 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methoxy-5-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-1,3-benzenediol 20V, Positive-QTOF | splash10-0udi-4950000000-880b148022131eb72f61 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methoxy-5-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-1,3-benzenediol 40V, Positive-QTOF | splash10-0f6x-9700000000-a389c42b12f2de36d776 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methoxy-5-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-1,3-benzenediol 10V, Negative-QTOF | splash10-03di-0000900000-7b99a6057fb360e47d26 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methoxy-5-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-1,3-benzenediol 20V, Negative-QTOF | splash10-03di-0819600000-1bfbaa3991ddc7963d78 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methoxy-5-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-1,3-benzenediol 40V, Negative-QTOF | splash10-001r-2974000000-67fdebadf6be427b0ae7 | 2021-09-24 | Wishart Lab | View Spectrum |
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