Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2017-02-24 01:29:42 UTC |
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Update Date | 2022-03-07 03:17:50 UTC |
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HMDB ID | HMDB0062197 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2-methoxy-6-all trans-decaprenyl-2-methoxy-1,4-benzoquinol |
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Description | 2-decaprenyl-6-methoxyhydroquinone, also known as 2-methoxy-6-decaprenylhydroquinone or 6-decaprenyl-2-methoxy-1,4-benzoquinol, belongs to the class of organic compounds known as polyprenyl quinols. Polyprenyl quinols are compounds containing a polyisoprene chain attached to a quinol(hydroquinone) at the second ring position. 2-decaprenyl-6-methoxyhydroquinone is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | [H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC1=CC(O)=CC(OC)=C1O)=C(\C)CCC=C(C)C InChI=1S/C57H88O3/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-54-42-55(58)43-56(60-12)57(54)59/h22,24,26,28,30,32,34,36,38,40,42-43,58-59H,13-21,23,25,27,29,31,33,35,37,39,41H2,1-12H3/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-40+ |
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Synonyms | Value | Source |
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2-Decaprenyl-6-methoxy-1,4-benzoquinol | ChEBI | 2-Methoxy-6-all-trans-decaprenyl-1,4-benzoquinol | ChEBI | 2-Methoxy-6-decaprenylhydroquinone | ChEBI | 6-all-trans-Decaprenyl-2-methoxy-1,4-benzoquinol | ChEBI | 6-Decaprenyl-2-methoxy-1,4-benzoquinol | ChEBI | 6-Decaprenyl-2-methoxyhydroquinone | ChEBI | 6-Methoxy-2-decaprenylhydroquinone | ChEBI |
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Chemical Formula | C57H88O3 |
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Average Molecular Weight | 821.328 |
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Monoisotopic Molecular Weight | 820.673346694 |
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IUPAC Name | 2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-6-methoxybenzene-1,4-diol |
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Traditional Name | 2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-6-methoxybenzene-1,4-diol |
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CAS Registry Number | Not Available |
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SMILES | [H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC1=CC(O)=CC(OC)=C1O)=C(\C)CCC=C(C)C |
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InChI Identifier | InChI=1S/C57H88O3/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-54-42-55(58)43-56(60-12)57(54)59/h22,24,26,28,30,32,34,36,38,40,42-43,58-59H,13-21,23,25,27,29,31,33,35,37,39,41H2,1-12H3/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-40+ |
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InChI Key | LIOKNOIJMJKVCG-RDSVHMIISA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as polyprenyl quinols. Polyprenyl quinols are compounds containing a polyisoprene chain attached to a quinol(hydroquinone) at the second ring position. |
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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 | Quinone and hydroquinone lipids |
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Direct Parent | Polyprenyl quinols |
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Alternative Parents | |
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Substituents | - Polyterpenoid
- 2-polyprenyl-6-methoxyphenol
- Polyprenylbenzoquinol
- Polyprenylphenol
- Methoxyphenol
- Anisole
- Hydroquinone
- Phenoxy compound
- Phenol ether
- Methoxybenzene
- Phenol
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Monocyclic benzene moiety
- Benzenoid
- Ether
- Organooxygen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | |
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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 | 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 | 0.00024 g/l | ALOGPS | LogP | 9.94 | ALOGPS |
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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 IndicesUnderivatized |
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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 - 2-methoxy-6-all trans-decaprenyl-2-methoxy-1,4-benzoquinol GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-10-19 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-methoxy-6-all trans-decaprenyl-2-methoxy-1,4-benzoquinol GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-10-19 | 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 - 2-methoxy-6-all trans-decaprenyl-2-methoxy-1,4-benzoquinol 10V, Negative-QTOF | splash10-014i-0000000090-92b5060dbe525e9cb1a1 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-methoxy-6-all trans-decaprenyl-2-methoxy-1,4-benzoquinol 20V, Negative-QTOF | splash10-014i-0100000590-568127138a4e3feea67d | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-methoxy-6-all trans-decaprenyl-2-methoxy-1,4-benzoquinol 40V, Negative-QTOF | splash10-0umj-2200000920-fe5fa33968638c145f44 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-methoxy-6-all trans-decaprenyl-2-methoxy-1,4-benzoquinol 10V, Negative-QTOF | splash10-014i-0000000090-dcfb4d6fe890f83f037a | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-methoxy-6-all trans-decaprenyl-2-methoxy-1,4-benzoquinol 20V, Negative-QTOF | splash10-0uy0-0900000030-b34d2a69b0e260230a90 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-methoxy-6-all trans-decaprenyl-2-methoxy-1,4-benzoquinol 40V, Negative-QTOF | splash10-0uy1-0900012010-4b463c4469690088ac1e | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-methoxy-6-all trans-decaprenyl-2-methoxy-1,4-benzoquinol 10V, Positive-QTOF | splash10-00di-0413133290-af96a37fb7547fb7d4c1 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-methoxy-6-all trans-decaprenyl-2-methoxy-1,4-benzoquinol 20V, Positive-QTOF | splash10-0ftf-1656569400-8085451c94782194c884 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-methoxy-6-all trans-decaprenyl-2-methoxy-1,4-benzoquinol 40V, Positive-QTOF | splash10-066s-2497778100-52ae7049f18a4bcf396c | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-methoxy-6-all trans-decaprenyl-2-methoxy-1,4-benzoquinol 10V, Positive-QTOF | splash10-0110-0010012930-88f126ba29327043a324 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-methoxy-6-all trans-decaprenyl-2-methoxy-1,4-benzoquinol 20V, Positive-QTOF | splash10-0pb9-0001131900-b93828de924e5d6d88dd | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-methoxy-6-all trans-decaprenyl-2-methoxy-1,4-benzoquinol 40V, Positive-QTOF | splash10-0a4i-0927456500-a84ac1ac7a4ce2d89ead | 2021-09-22 | Wishart Lab | View Spectrum |
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