Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2007-05-23 14:40:08 UTC |
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Update Date | 2022-03-07 02:49:32 UTC |
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HMDB ID | HMDB0006530 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA |
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Description | trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA is an intermediate in Limonene and pinene degradation. trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA is the. 4th to last step in the synthesis of 3-Isopropylbut-3-enoic acid and is converted from trans-2-Methyl-5-isopropylhexa-2,5-dienoic acid via the enzyme (E6.2.1.-). It is then converted to 3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA via the enzyme paaG (E4.2.1.17). |
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Structure | CC(C)C(=C)C\C=C(\C)C(=O)SCCNC(=O)CCNC(=O)[C@@](O)([H])C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1OP(=O)(O)O)N1C=NC2=C1N=CN=C2N InChI=1S/C31H50N7O17P3S/c1-17(2)18(3)7-8-19(4)30(43)59-12-11-33-21(39)9-10-34-28(42)25(41)31(5,6)14-52-58(49,50)55-57(47,48)51-13-20-24(54-56(44,45)46)23(40)29(53-20)38-16-37-22-26(32)35-15-36-27(22)38/h8,15-17,20,23-25,29,40-41H,3,7,9-14H2,1-2,4-6H3,(H,33,39)(H,34,42)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b19-8-/t20-,23?,24+,25+,29-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C31H50N7O17P3S |
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Average Molecular Weight | 917.752 |
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Monoisotopic Molecular Weight | 917.219673435 |
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IUPAC Name | {[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-({2-[(2-{[(2Z)-2,6-dimethyl-5-methylidenehept-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid |
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Traditional Name | [(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[({[(3R)-3-({2-[(2-{[(2Z)-2,6-dimethyl-5-methylidenehept-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxyphosphonic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C(=C)C\C=C(\C)C(=O)SCCNC(=O)CCNC(=O)[C@@](O)([H])C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1OP(=O)(O)O)N1C=NC2=C1N=CN=C2N |
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InChI Identifier | InChI=1S/C31H50N7O17P3S/c1-17(2)18(3)7-8-19(4)30(43)59-12-11-33-21(39)9-10-34-28(42)25(41)31(5,6)14-52-58(49,50)55-57(47,48)51-13-20-24(54-56(44,45)46)23(40)29(53-20)38-16-37-22-26(32)35-15-36-27(22)38/h8,15-17,20,23-25,29,40-41H,3,7,9-14H2,1-2,4-6H3,(H,33,39)(H,34,42)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b19-8-/t20-,23?,24+,25+,29-/m1/s1 |
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InChI Key | MPYXOYHSKAAPLW-LBZPFNSKSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an 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 | Acyl CoAs |
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Alternative Parents | |
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Substituents | - Coenzyme a or derivatives
- Purine ribonucleoside diphosphate
- Purine ribonucleoside bisphosphate
- Purine ribonucleoside 3',5'-bisphosphate
- Ribonucleoside 3'-phosphate
- Pentose-5-phosphate
- Pentose phosphate
- Beta amino acid or derivatives
- Glycosyl compound
- N-glycosyl compound
- 6-aminopurine
- Aromatic monoterpenoid
- Pentose monosaccharide
- Bicyclic monoterpenoid
- Monosaccharide phosphate
- Monoterpenoid
- Organic pyrophosphate
- Purine
- Imidazopyrimidine
- Aminopyrimidine
- Monoalkyl phosphate
- Fatty amide
- Imidolactam
- Monosaccharide
- N-acyl-amine
- N-substituted imidazole
- Organic phosphoric acid derivative
- Alkyl phosphate
- Phosphoric acid ester
- Pyrimidine
- Tetrahydrofuran
- Azole
- Heteroaromatic compound
- Imidazole
- Secondary alcohol
- Secondary carboxylic acid amide
- Thiocarboxylic acid ester
- Carboxamide group
- Carbothioic s-ester
- Amino acid or derivatives
- Organoheterocyclic compound
- Thiocarboxylic acid or derivatives
- Azacycle
- Oxacycle
- Sulfenyl compound
- Carboxylic acid derivative
- Organic oxygen compound
- Organonitrogen compound
- Organosulfur compound
- Carbonyl group
- Hydrocarbon derivative
- Organic nitrogen compound
- Organic oxide
- Organopnictogen compound
- Alcohol
- Amine
- Primary amine
- Organooxygen 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 - trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA 10V, Positive-QTOF | splash10-000i-1920100101-3e556109d3b40634c8cf | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA 20V, Positive-QTOF | splash10-000i-1930300000-9fbfba1112cd9502ce11 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA 40V, Positive-QTOF | splash10-000i-1910100000-280da7f3434ee0d31903 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA 10V, Negative-QTOF | splash10-017j-2911030311-38932e53750125b7e535 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA 20V, Negative-QTOF | splash10-003r-3911010000-aab6db704bb29494d372 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA 40V, Negative-QTOF | splash10-057i-5900000000-a21fc4375c406697dc82 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA 10V, Negative-QTOF | splash10-014i-0000000009-a47f1ce2fdc7a0a8cc08 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA 20V, Negative-QTOF | splash10-00r6-3500101911-19c1745f4e128e0faf13 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA 40V, Negative-QTOF | splash10-00p0-5305915611-f937f22e0f45ab456793 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA 10V, Positive-QTOF | splash10-014i-0100000119-a6d6ca9c4602ccdc8158 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA 20V, Positive-QTOF | splash10-00kr-2900100378-2a31bc9b273cd87eec10 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA 40V, Positive-QTOF | splash10-03di-0113900000-d0733451f9bc6230d509 | 2021-09-25 | 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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