Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-05-17 00:57:13 UTC |
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Update Date | 2022-03-07 03:17:44 UTC |
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HMDB ID | HMDB0060372 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3-Hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA |
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Description | 3-Hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA, also known as 3-hydroxy-3-isohexeneylglutaryl-CoA, belongs to the class of organic compounds known as 3-hydroxy-3-alkylglutaryl coas. These are alpha, omega dicarboxyacyl-CoA that result from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of 3-hydroxy-3-alkylglutaric acid. Thus, 3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA is considered to be a fatty ester lipid molecule. 3-Hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
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Structure | CC(C)=CCCC(O)(CC(O)=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12 InChI=1S/C32H52N7O20P3S/c1-18(2)6-5-8-32(47,12-21(41)42)13-22(43)63-11-10-34-20(40)7-9-35-29(46)26(45)31(3,4)15-56-62(53,54)59-61(51,52)55-14-19-25(58-60(48,49)50)24(44)30(57-19)39-17-38-23-27(33)36-16-37-28(23)39/h6,16-17,19,24-26,30,44-45,47H,5,7-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/t19-,24-,25-,26+,30-,32?/m1/s1 |
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Synonyms | Value | Source |
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3-Hydroxy-3-isohexeneylglutaryl-CoA | Kegg |
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Chemical Formula | C32H52N7O20P3S |
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Average Molecular Weight | 979.776 |
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Monoisotopic Molecular Weight | 979.220067365 |
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IUPAC Name | 3-[2-({2-[(3-{[(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-2-oxoethyl]-3-hydroxy-7-methyloct-6-enoic acid |
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Traditional Name | 3-[2-({2-[(3-{[(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-2-oxoethyl]-3-hydroxy-7-methyloct-6-enoic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(C)=CCCC(O)(CC(O)=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12 |
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InChI Identifier | InChI=1S/C32H52N7O20P3S/c1-18(2)6-5-8-32(47,12-21(41)42)13-22(43)63-11-10-34-20(40)7-9-35-29(46)26(45)31(3,4)15-56-62(53,54)59-61(51,52)55-14-19-25(58-60(48,49)50)24(44)30(57-19)39-17-38-23-27(33)36-16-37-28(23)39/h6,16-17,19,24-26,30,44-45,47H,5,7-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/t19-,24-,25-,26+,30-,32?/m1/s1 |
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InChI Key | ATTJZXQHBIJXLV-AWVQIHIZSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 3-hydroxy-3-alkylglutaryl coas. These are alpha, omega dicarboxyacyl-CoA that result from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of 3-hydroxy-3-alkylglutaric acid. |
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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 | 3-hydroxy-3-alkylglutaryl 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
- Pentose phosphate
- Pentose-5-phosphate
- Ribonucleoside 3'-phosphate
- Beta amino acid or derivatives
- Glycosyl compound
- N-glycosyl compound
- Organic pyrophosphate
- Monoterpenoid
- Monosaccharide phosphate
- Pentose monosaccharide
- Aromatic monoterpenoid
- Bicyclic monoterpenoid
- 6-aminopurine
- Medium-chain hydroxy acid
- Imidazopyrimidine
- Purine
- Medium-chain fatty acid
- Aminopyrimidine
- Monoalkyl phosphate
- Hydroxy fatty acid
- Fatty acid
- N-substituted imidazole
- N-acyl-amine
- Monosaccharide
- Imidolactam
- Fatty amide
- Pyrimidine
- Organic phosphoric acid derivative
- Unsaturated fatty acid
- Alkyl phosphate
- Phosphoric acid ester
- Imidazole
- Tetrahydrofuran
- Azole
- Tertiary alcohol
- Heteroaromatic compound
- Amino acid or derivatives
- Carbothioic s-ester
- Thiocarboxylic acid ester
- Secondary carboxylic acid amide
- Carboxamide group
- Secondary alcohol
- Amino acid
- Monocarboxylic acid or derivatives
- Sulfenyl compound
- Azacycle
- Thiocarboxylic acid or derivatives
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Carboxylic acid
- Organonitrogen compound
- Organic nitrogen compound
- Carbonyl group
- Alcohol
- Amine
- Hydrocarbon derivative
- Primary amine
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organosulfur compound
- Organooxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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 | Not Available |
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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 | 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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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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MS | Mass Spectrum (Electron Ionization) | Not Available | 2022-08-06 | Not Available | 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 - 3-Hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA 10V, Positive-QTOF | splash10-000i-1945100207-8a3756d132cd3def1986 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA 20V, Positive-QTOF | splash10-000i-0952300000-c4f2e1bc2eded7688a63 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA 40V, Positive-QTOF | splash10-000i-1922000000-71f7757a363d6729d178 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA 10V, Negative-QTOF | splash10-02cr-3811122409-f7d489dd9a0572761bf9 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA 20V, Negative-QTOF | splash10-001i-4910201001-8cd299e1877fdbfdf9fe | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA 40V, Negative-QTOF | splash10-057i-5900100000-eca80d69f0cd184215ae | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA 10V, Positive-QTOF | splash10-01ox-0000000019-c79970dcc2da985678fb | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA 20V, Positive-QTOF | splash10-0006-9000000000-572d21905033c5b7e7eb | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA 40V, Positive-QTOF | splash10-00di-0002900000-dca797587d208191edb7 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA 10V, Negative-QTOF | splash10-01t9-0100000009-64f275c5995c8dde9337 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA 20V, Negative-QTOF | splash10-0006-2300000449-c4d4439e0ae6d511aa9c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA 40V, Negative-QTOF | splash10-05r3-9701412502-eaa868ea1b8a2b0b7835 | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
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