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 00:01:23 UTC |
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Update Date | 2022-03-07 02:51:26 UTC |
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HMDB ID | HMDB0012480 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (4R,8R,12R)-Trimethyl-2E-tridecenoyl-CoA |
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Description | (4R,8R,12R)-trimethyl-2E-tridecenoyl-CoA is an acyl-CoA with (4R,8R,12R)-trimethyl-2E-tridecenoate 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=CC(=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/C37H64N7O17P3S/c1-23(2)9-7-10-24(3)11-8-12-25(4)13-14-28(46)65-18-17-39-27(45)15-16-40-35(49)32(48)37(5,6)20-58-64(55,56)61-63(53,54)57-19-26-31(60-62(50,51)52)30(47)36(59-26)44-22-43-29-33(38)41-21-42-34(29)44/h13-14,21-26,30-32,36,47-48H,7-12,15-20H2,1-6H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52) |
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Synonyms | Value | Source |
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(2E,4R,8R)-4,8,12-Trimethyl-tridecenoyl-CoA | HMDB | (2E,4R,8R)-4,8,12-Trimethyl-tridecenoyl-coenzyme A | HMDB | (4R,8R)-4,8,12-Trimethyl-trans-2-tridecenoyl-CoA | HMDB | (4R,8R)-4,8,12-Trimethyl-trans-2-tridecenoyl-coenzyme A | HMDB | (4R,8R,12)-Trimethyl-(2E)-tridecenoyl-CoA | HMDB | (4R,8R,12)-Trimethyl-(2E)-tridecenoyl-coenzyme A | HMDB | 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-[(4,8,12-trimethyltridec-2-enoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidate | HMDB | 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-[(4,8,12-trimethyltridec-2-enoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidate | HMDB | 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-[(4,8,12-trimethyltridec-2-enoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid | HMDB |
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Chemical Formula | C37H64N7O17P3S |
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Average Molecular Weight | 1003.93 |
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Monoisotopic Molecular Weight | 1003.329225797 |
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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-[(4,8,12-trimethyltridec-2-enoyl)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-[(4,8,12-trimethyltridec-2-enoyl)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=CC(=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/C37H64N7O17P3S/c1-23(2)9-7-10-24(3)11-8-12-25(4)13-14-28(46)65-18-17-39-27(45)15-16-40-35(49)32(48)37(5,6)20-58-64(55,56)61-63(53,54)57-19-26-31(60-62(50,51)52)30(47)36(59-26)44-22-43-29-33(38)41-21-42-34(29)44/h13-14,21-26,30-32,36,47-48H,7-12,15-20H2,1-6H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52) |
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InChI Key | XDRCVDXWYZRMDN-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Isoquinolines and derivatives |
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Sub Class | Benzylisoquinolines |
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Direct Parent | Benzylisoquinolines |
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Alternative Parents | |
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Substituents | - Benzylisoquinoline
- Tetrahydroisoquinoline
- Catechol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Aralkylamine
- Monocyclic benzene moiety
- Benzenoid
- Secondary aliphatic amine
- Secondary amine
- Azacycle
- Organooxygen compound
- Organonitrogen compound
- Amine
- Organopnictogen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organic nitrogen 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 | |
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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 - (4R,8R,12R)-Trimethyl-2E-tridecenoyl-CoA 10V, Positive-QTOF | splash10-000i-2902100102-e4a226227dc22f75353d | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (4R,8R,12R)-Trimethyl-2E-tridecenoyl-CoA 20V, Positive-QTOF | splash10-000i-0913300000-e802c44ee1ddd15f1490 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (4R,8R,12R)-Trimethyl-2E-tridecenoyl-CoA 40V, Positive-QTOF | splash10-000i-1900100000-ea3ce04176aeda559131 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (4R,8R,12R)-Trimethyl-2E-tridecenoyl-CoA 10V, Negative-QTOF | splash10-001r-9872342603-867ca6273a57b1175f49 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (4R,8R,12R)-Trimethyl-2E-tridecenoyl-CoA 20V, Negative-QTOF | splash10-001i-4931201001-0bcc88c47fb6c8ba99fe | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (4R,8R,12R)-Trimethyl-2E-tridecenoyl-CoA 40V, Negative-QTOF | splash10-057i-5900000000-d4910960caa05277f5d8 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (4R,8R,12R)-Trimethyl-2E-tridecenoyl-CoA 10V, Positive-QTOF | splash10-0udi-9100000014-d0b8927092cd7b550040 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (4R,8R,12R)-Trimethyl-2E-tridecenoyl-CoA 20V, Positive-QTOF | splash10-000l-5400000169-d74e4083bd4d07c55148 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (4R,8R,12R)-Trimethyl-2E-tridecenoyl-CoA 40V, Positive-QTOF | splash10-0002-0001900000-9b65f2f53448a5b3cc89 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (4R,8R,12R)-Trimethyl-2E-tridecenoyl-CoA 10V, Negative-QTOF | splash10-0udi-9000000000-c8cb1438b15f6d28d1f4 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (4R,8R,12R)-Trimethyl-2E-tridecenoyl-CoA 20V, Negative-QTOF | splash10-0py0-9300202862-96fe7d974aef7d7ad3e5 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (4R,8R,12R)-Trimethyl-2E-tridecenoyl-CoA 40V, Negative-QTOF | splash10-057i-7204601309-af66ef62ccb5559665b9 | 2021-09-22 | Wishart Lab | View Spectrum |
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