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 21:08:02 UTC |
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Update Date | 2022-03-07 02:54:46 UTC |
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HMDB ID | HMDB0036064 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 27-Hydroxyisomangiferolic acid |
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Description | 27-Hydroxyisomangiferolic acid, also known as coenzyme Q6 or coq-6, belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. Based on a literature review a significant number of articles have been published on 27-Hydroxyisomangiferolic acid. |
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Structure | CC(CC\C=C(\CO)C(O)=O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C InChI=1S/C30H48O4/c1-19(7-6-8-20(17-31)25(33)34)21-11-13-28(5)23-10-9-22-26(2,3)24(32)12-14-29(22)18-30(23,29)16-15-27(21,28)4/h8,19,21-24,31-32H,6-7,9-18H2,1-5H3,(H,33,34)/b20-8- |
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Synonyms | Value | Source |
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27-Hydroxyisomangiferolate | Generator | Coenzyme Q6 | HMDB | Coenzyme QQ6 | HMDB | Coenzyme-Q6 | HMDB | CoQ-6 | HMDB | CoQ6 | HMDB | Ubiquinone 30 | HMDB | Ubiquinone Q6 | HMDB | Ubiquinone(6) | HMDB | UBIQUINONE-6 | HMDB | (2Z)-6-{6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-2-(hydroxymethyl)hept-2-enoate | HMDB | 27-Hydroxyisomangiferolic acid | MeSH |
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Chemical Formula | C30H48O4 |
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Average Molecular Weight | 472.6997 |
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Monoisotopic Molecular Weight | 472.355260024 |
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IUPAC Name | (2Z)-6-{6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-2-(hydroxymethyl)hept-2-enoic acid |
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Traditional Name | (2Z)-6-{6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-2-(hydroxymethyl)hept-2-enoic acid |
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CAS Registry Number | 123563-64-4 |
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SMILES | CC(CC\C=C(\CO)C(O)=O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C |
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InChI Identifier | InChI=1S/C30H48O4/c1-19(7-6-8-20(17-31)25(33)34)21-11-13-28(5)23-10-9-22-26(2,3)24(32)12-14-29(22)18-30(23,29)16-15-27(21,28)4/h8,19,21-24,31-32H,6-7,9-18H2,1-5H3,(H,33,34)/b20-8- |
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InChI Key | YWPLTMNXKKXXII-ZBKNUEDVSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Steroids and steroid derivatives |
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Sub Class | Cycloartanols and derivatives |
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Direct Parent | Cycloartanols and derivatives |
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Alternative Parents | |
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Substituents | - Cycloartanol-skeleton
- 9b,19-cyclo-lanostane-skeleton
- Cycloartane-skeleton
- Triterpenoid
- 26-hydroxysteroid
- Dihydroxy bile acid, alcohol, or derivatives
- Hydroxy bile acid, alcohol, or derivatives
- Bile acid, alcohol, or derivatives
- Steroid acid
- 3-hydroxysteroid
- Hydroxysteroid
- Medium-chain fatty acid
- Beta-hydroxy acid
- Hydroxy fatty acid
- Fatty acyl
- Fatty acid
- Unsaturated fatty acid
- Hydroxy acid
- Cyclic alcohol
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Alcohol
- Primary alcohol
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic 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 | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 207 - 209 °C | 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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27-Hydroxyisomangiferolic acid,1TMS,isomer #1 | CC(CC/C=C(/CO[Si](C)(C)C)C(=O)O)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC45CC35CCC12C | 4097.5 | Semi standard non polar | 33892256 | 27-Hydroxyisomangiferolic acid,1TMS,isomer #2 | CC(CC/C=C(/CO)C(=O)O[Si](C)(C)C)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC45CC35CCC12C | 3999.1 | Semi standard non polar | 33892256 | 27-Hydroxyisomangiferolic acid,1TMS,isomer #3 | CC(CC/C=C(/CO)C(=O)O)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C)CCC45CC35CCC12C | 4095.0 | Semi standard non polar | 33892256 | 27-Hydroxyisomangiferolic acid,2TMS,isomer #1 | CC(CC/C=C(/CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC45CC35CCC12C | 4044.6 | Semi standard non polar | 33892256 | 27-Hydroxyisomangiferolic acid,2TMS,isomer #2 | CC(CC/C=C(/CO[Si](C)(C)C)C(=O)O)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C)CCC45CC35CCC12C | 4145.5 | Semi standard non polar | 33892256 | 27-Hydroxyisomangiferolic acid,2TMS,isomer #3 | CC(CC/C=C(/CO)C(=O)O[Si](C)(C)C)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C)CCC45CC35CCC12C | 3980.5 | Semi standard non polar | 33892256 | 27-Hydroxyisomangiferolic acid,3TMS,isomer #1 | CC(CC/C=C(/CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C)CCC45CC35CCC12C | 3986.6 | Semi standard non polar | 33892256 | 27-Hydroxyisomangiferolic acid,1TBDMS,isomer #1 | CC(CC/C=C(/CO[Si](C)(C)C(C)(C)C)C(=O)O)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC45CC35CCC12C | 4321.7 | Semi standard non polar | 33892256 | 27-Hydroxyisomangiferolic acid,1TBDMS,isomer #2 | CC(CC/C=C(/CO)C(=O)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC45CC35CCC12C | 4212.2 | Semi standard non polar | 33892256 | 27-Hydroxyisomangiferolic acid,1TBDMS,isomer #3 | CC(CC/C=C(/CO)C(=O)O)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)CCC45CC35CCC12C | 4310.0 | Semi standard non polar | 33892256 | 27-Hydroxyisomangiferolic acid,2TBDMS,isomer #1 | CC(CC/C=C(/CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC45CC35CCC12C | 4477.7 | Semi standard non polar | 33892256 | 27-Hydroxyisomangiferolic acid,2TBDMS,isomer #2 | CC(CC/C=C(/CO[Si](C)(C)C(C)(C)C)C(=O)O)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)CCC45CC35CCC12C | 4567.7 | Semi standard non polar | 33892256 | 27-Hydroxyisomangiferolic acid,2TBDMS,isomer #3 | CC(CC/C=C(/CO)C(=O)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)CCC45CC35CCC12C | 4400.5 | Semi standard non polar | 33892256 | 27-Hydroxyisomangiferolic acid,3TBDMS,isomer #1 | CC(CC/C=C(/CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)CCC45CC35CCC12C | 4595.3 | 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 - 27-Hydroxyisomangiferolic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-052f-0012900000-a791e328509c821f1256 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 27-Hydroxyisomangiferolic acid GC-MS (3 TMS) - 70eV, Positive | splash10-00di-1011119000-9758143278dc514e911c | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 27-Hydroxyisomangiferolic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 27-Hydroxyisomangiferolic acid 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 - 27-Hydroxyisomangiferolic acid 10V, Positive-QTOF | splash10-0a4i-0000900000-8c24f11b6046cafaf49d | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 27-Hydroxyisomangiferolic acid 20V, Positive-QTOF | splash10-0a4r-0005900000-b5227b2307ffc877aa84 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 27-Hydroxyisomangiferolic acid 40V, Positive-QTOF | splash10-0a4i-2019700000-052b5af0c615f822a34e | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 27-Hydroxyisomangiferolic acid 10V, Negative-QTOF | splash10-00di-0000900000-db24a78feb89690fb106 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 27-Hydroxyisomangiferolic acid 20V, Negative-QTOF | splash10-05i3-0001900000-9c6e897b687f237c791b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 27-Hydroxyisomangiferolic acid 40V, Negative-QTOF | splash10-0007-8005900000-d0a06cd832d6b66bdd8c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 27-Hydroxyisomangiferolic acid 10V, Positive-QTOF | splash10-000i-1902400000-ca6ee32eb9dfe748429a | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 27-Hydroxyisomangiferolic acid 20V, Positive-QTOF | splash10-03e9-3729600000-3e69f2db5ae575b9e72f | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 27-Hydroxyisomangiferolic acid 40V, Positive-QTOF | splash10-03l0-9148100000-a723cd69798f14ed256d | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 27-Hydroxyisomangiferolic acid 10V, Negative-QTOF | splash10-00di-0000900000-c28ab658f937840b7228 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 27-Hydroxyisomangiferolic acid 20V, Negative-QTOF | splash10-0a4i-0003900000-32ce53ad6db413578d06 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 27-Hydroxyisomangiferolic acid 40V, Negative-QTOF | splash10-0002-0109500000-c9ac72c37950e265f822 | 2021-09-25 | Wishart Lab | View Spectrum |
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