Record Information |
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Version | 1.0 |
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Creation Date | 2016-09-30 22:40:01 UTC |
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Update Date | 2020-05-21 16:28:30 UTC |
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BMDB ID | BMDB0001022 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Succinyl-CoA |
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Description | Succinyl-CoA, also known as CoA S-succinate or suc-CO-a, 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. Succinyl-CoA is a strong basic compound (based on its pKa). Succinyl-CoA is a potentially toxic compound. |
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Structure | |
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Synonyms | Value | Source |
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CoA S-(Hydrogen succinate) | HMDB | CoA S-Succinate | HMDB | coenzyme A S-(Hydrogen succinate) | HMDB | coenzyme A S-Succinate | HMDB | S-(Hydrogen butanedioate | HMDB | S-(Hydrogen butanedioate) CoA | HMDB | S-(Hydrogen butanedioate) coenzyme A | HMDB | S-(Hydrogen butanedioic acid | HMDB | S-Succinoylcoenzyme A | HMDB | Suc-CO-a | HMDB | Suc-CoA | HMDB | Succ-CoA | HMDB | Succ-coenzyme A | HMDB | Succ-S-CoA | HMDB | Succ-S-coenzyme A | HMDB | Succino-1-yl-coenzyme A | HMDB | Succinyl CoA | HMDB | Succinyl coenzyme A | HMDB | Succinyl-S-CoA | HMDB | Succinyl-S-coenzyme A | HMDB | Succinylcoenzyme A | HMDB | Succinyl-coenzyme A | HMDB |
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Chemical Formula | C25H40N7O19P3S |
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Average Molecular Weight | 867.607 |
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Monoisotopic Molecular Weight | 867.131252359 |
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IUPAC Name | 4-{[2-(3-{3-[({[({[(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)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}-4-oxobutanoic acid |
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Traditional Name | 4-({2-[3-(3-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido)propanamido]ethyl}sulfanyl)-4-oxobutanoic acid |
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CAS Registry Number | 604-98-8 |
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SMILES | CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCSC(=O)CCC(O)=O |
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InChI Identifier | InChI=1S/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-55-16(36)4-3-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t13-,18-,19-,20?,24-/m1/s1 |
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InChI Key | VNOYUJKHFWYWIR-FZEDXVDRSA-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 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
- 6-aminopurine
- Monosaccharide phosphate
- Organic pyrophosphate
- Pentose monosaccharide
- Imidazopyrimidine
- Purine
- Hydroxy fatty acid
- Monoalkyl phosphate
- Thia fatty acid
- Aminopyrimidine
- Monosaccharide
- Fatty amide
- Alkyl phosphate
- Phosphoric acid ester
- N-acyl-amine
- N-substituted imidazole
- Pyrimidine
- Organic phosphoric acid derivative
- Imidolactam
- Heteroaromatic compound
- Azole
- Imidazole
- Tetrahydrofuran
- Carboxamide group
- Amino acid
- Carbothioic s-ester
- Amino acid or derivatives
- Secondary alcohol
- Secondary carboxylic acid amide
- Thiocarboxylic acid ester
- Thiocarboxylic acid or derivatives
- Sulfenyl compound
- Azacycle
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organic nitrogen compound
- Organic oxide
- Primary amine
- Carbonyl group
- Organopnictogen compound
- Alcohol
- Amine
- Organic oxygen compound
- Organosulfur compound
- Organooxygen compound
- Hydrocarbon derivative
- 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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Status | Expected but not Quantified |
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Origin | |
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Biofunction | Not Available |
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Application | Not Available |
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Cellular locations | - Cell membrane
- Cytoplasm
- Membrane
- Mitochondria
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Physical Properties |
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State | Solid |
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Experimental 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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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0921000120-1e5e7bd80daf7c7bb340 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-002r-0911000000-c39ff72dec199bc2f3be | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-1910000000-6ff9a08f5f37f45325aa | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00nb-8911142570-e798aa8a621c254da5da | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-4911110010-55034115d2f086587073 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-056r-7900100000-e9c5dedea80def47642d | View in MoNA |
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MS | Mass Spectrum (Electron Ionization) | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum (1D, 100 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum (1D, 200 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum (1D, 300 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum (1D, 400 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum (1D, 500 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum (1D, 600 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum (1D, 700 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum (1D, 800 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum (1D, 900 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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