Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2009-07-25 00:01:13 UTC |
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Update Date | 2022-03-07 02:51:26 UTC |
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HMDB ID | HMDB0012471 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (2S,6R,10R)-Trimethyl-hendecanoyl-CoA |
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Description | (2S,6R,10R)-trimethyl-hendecanoyl-CoA is an acyl-CoA with (2S,6R,10R)-trimethyl-hendecanoate moiety. Acyl-CoA (or formyl-CoA) is a coenzyme involved in the metabolism of fatty acids. It is a temporary compound formed when coenzyme A (CoA) attaches to the end of a long-chain fatty acid inside living cells. The compound undergoes beta oxidation, forming one or more molecules of acetyl-CoA. This, in turn, enters the citric acid cycle, eventually forming several molecules of ATP. |
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Structure | CC(C)CCCC(C)CCCC(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N InChI=1S/C35H62N7O17P3S/c1-21(2)9-7-10-22(3)11-8-12-23(4)34(47)63-16-15-37-25(43)13-14-38-32(46)29(45)35(5,6)18-56-62(53,54)59-61(51,52)55-17-24-28(58-60(48,49)50)27(44)33(57-24)42-20-41-26-30(36)39-19-40-31(26)42/h19-24,27-29,33,44-45H,7-18H2,1-6H3,(H,37,43)(H,38,46)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50) |
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Synonyms | Value | Source |
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4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(2,6,10-trimethylundecanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidate | Generator | 4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(2,6,10-trimethylundecanoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidate | Generator | 4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(2,6,10-trimethylundecanoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid | Generator | ((2S),(6R),10)-Trimethylundecanoyl-CoA | HMDB | ((2S),(6R),10)-Trimethylundecanoyl-CoA sym (2S,6R,10)-trimethylundecanoyl-CoA | HMDB | ((2S),(6R),10)-Trimethylundecanoyl-coenzyme A | HMDB | ((2S),(6R),10)-Trimethylundecanoyl-coenzyme A sym (2S,6R,10)-trimethylundecanoyl-coenzyme A | HMDB | (2S,6R)-2,6,10-Trimethylhendecanoyl-CoA | HMDB | (2S,6R)-2,6,10-Trimethylhendecanoyl-coenzyme A | HMDB | (2S,6R)-2,6,10-Trimethylundecanoyl-CoA | HMDB | (2S,6R)-2,6,10-Trimethylundecanoyl-coenzyme A | HMDB |
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Chemical Formula | C35H62N7O17P3S |
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Average Molecular Weight | 977.89 |
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Monoisotopic Molecular Weight | 977.313575732 |
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IUPAC Name | {[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2,6,10-trimethylundecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid |
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Traditional Name | [5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2,6,10-trimethylundecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(C)CCCC(C)CCCC(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N |
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InChI Identifier | InChI=1S/C35H62N7O17P3S/c1-21(2)9-7-10-22(3)11-8-12-23(4)34(47)63-16-15-37-25(43)13-14-38-32(46)29(45)35(5,6)18-56-62(53,54)59-61(51,52)55-17-24-28(58-60(48,49)50)27(44)33(57-24)42-20-41-26-30(36)39-19-40-31(26)42/h19-24,27-29,33,44-45H,7-18H2,1-6H3,(H,37,43)(H,38,46)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50) |
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InChI Key | QCNISQOYPUIJJO-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 2,3,4-saturated fatty acyl coas. These are acyl-CoAs carrying a 2,3,4-saturated fatty acyl chain. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty acyl thioesters |
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Direct Parent | 2,3,4-saturated fatty acyl CoAs |
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Alternative Parents | |
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Substituents | - Coenzyme a or derivatives
- Purine ribonucleoside 3',5'-bisphosphate
- Purine ribonucleoside bisphosphate
- Purine ribonucleoside diphosphate
- Ribonucleoside 3'-phosphate
- Pentose phosphate
- Pentose-5-phosphate
- Glycosyl compound
- N-glycosyl compound
- 6-aminopurine
- Monosaccharide phosphate
- Organic pyrophosphate
- Pentose monosaccharide
- Purine
- Imidazopyrimidine
- Monoalkyl phosphate
- Aminopyrimidine
- Alkyl phosphate
- Imidolactam
- Organic phosphoric acid derivative
- N-substituted imidazole
- Monosaccharide
- Pyrimidine
- Phosphoric acid ester
- Oxolane
- Heteroaromatic compound
- Azole
- Imidazole
- Carbothioic s-ester
- Amino acid or derivatives
- Thiocarboxylic acid ester
- Secondary alcohol
- Sulfenyl compound
- Thiocarboxylic acid or derivatives
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Organoheterocyclic compound
- Azacycle
- Carboximidic acid
- Carboximidic acid derivative
- Carboxylic acid derivative
- Oxacycle
- Organic nitrogen compound
- Organic oxygen compound
- Organic oxide
- Carbonyl group
- Primary amine
- Alcohol
- Hydrocarbon derivative
- Organosulfur compound
- Organooxygen compound
- Amine
- Organonitrogen 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 | Not Available |
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Role | Not Available |
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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 | 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 IndicesNot Available |
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| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2S,6R,10R)-Trimethyl-hendecanoyl-CoA 10V, Positive-QTOF | splash10-000i-1911101102-bb2dc00d3fb94052f9b4 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2S,6R,10R)-Trimethyl-hendecanoyl-CoA 20V, Positive-QTOF | splash10-000i-0941300000-e3a84dc98e8869d3c94f | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2S,6R,10R)-Trimethyl-hendecanoyl-CoA 40V, Positive-QTOF | splash10-000i-1910100000-1e7fd15288d5ef9df0ad | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2S,6R,10R)-Trimethyl-hendecanoyl-CoA 10V, Negative-QTOF | splash10-0a7i-4981342705-c629f26e75605ae5741d | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2S,6R,10R)-Trimethyl-hendecanoyl-CoA 20V, Negative-QTOF | splash10-0560-4911201001-1d8ea40e077aa9c5019b | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2S,6R,10R)-Trimethyl-hendecanoyl-CoA 40V, Negative-QTOF | splash10-057i-5900000000-a537b6ebce6c197ab4ec | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2S,6R,10R)-Trimethyl-hendecanoyl-CoA 10V, Negative-QTOF | splash10-004i-0000000009-8159ba560a051e9c9562 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2S,6R,10R)-Trimethyl-hendecanoyl-CoA 20V, Negative-QTOF | splash10-004i-5030202209-28cb48eaa871540bd3c0 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2S,6R,10R)-Trimethyl-hendecanoyl-CoA 40V, Negative-QTOF | splash10-004r-8205803925-babe765b5008a2af0d81 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2S,6R,10R)-Trimethyl-hendecanoyl-CoA 10V, Positive-QTOF | splash10-004i-1000000009-316fd3a1ba16abc130bd | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2S,6R,10R)-Trimethyl-hendecanoyl-CoA 20V, Positive-QTOF | splash10-0ac9-7500000439-1d1b735eec46b6991716 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2S,6R,10R)-Trimethyl-hendecanoyl-CoA 40V, Positive-QTOF | splash10-00di-0101900000-0956176048274c65f01f | 2021-09-24 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
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