Record Information |
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Version | 1.0 |
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Creation Date | 2016-09-30 22:42:36 UTC |
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Update Date | 2020-05-21 16:29:06 UTC |
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BMDB ID | BMDB0001206 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Acetyl-CoA |
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Description | Acetyl-CoA, also known as acetyl coenzyme A or accoa, belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond. Thus, acetyl-CoA is considered to be a fatty ester lipid molecule. Acetyl-CoA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Acetyl-CoA exists in all living species, ranging from bacteria to humans. |
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Structure | |
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Synonyms | Value | Source |
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AcCoA | ChEBI | Acetyl coenzyme A | ChEBI | S-Acetyl-CoA | ChEBI | S-Acetyl-coenzyme A | ChEBI | Ac-CoA | HMDB | Ac-coenzyme A | HMDB | Ac-S-CoA | HMDB | Ac-S-coenzyme A | HMDB | Acetyl-coenzyme A | HMDB | Acetyl-S-CoA | HMDB | Acetyl-S-coenzyme A | HMDB | Acetylcoenzyme A | HMDB | S-Acetate CoA | HMDB | S-Acetate coenzyme A | HMDB | S-Acetyl coenzyme A | HMDB | coenzyme A, Acetyl | HMDB | Acetyl CoA | HMDB | CoA, Acetyl | HMDB |
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Chemical Formula | C23H38N7O17P3S |
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Average Molecular Weight | 809.571 |
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Monoisotopic Molecular Weight | 809.125773051 |
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IUPAC Name | {[(2R,3S,4R,5R)-2-({[({[(3R)-3-[(2-{[2-(acetylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-5-(6-amino-9H-purin-9-yl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid |
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Traditional Name | acetyl-CoA |
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CAS Registry Number | 72-89-9 |
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SMILES | CC(=O)SCCNC(=O)CCNC(=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=C1N=CN=C2N |
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InChI Identifier | InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1 |
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InChI Key | ZSLZBFCDCINBPY-ZSJPKINUSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbohydrates and carbohydrate conjugates |
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Direct Parent | O-glucuronides |
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Alternative Parents | |
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Substituents | - 1-o-glucuronide
- O-glucuronide
- Glycosyl compound
- O-glycosyl compound
- Pyrrolidinylpyridine
- Alkaloid or derivatives
- Beta-hydroxy acid
- Hydroxy acid
- Monosaccharide
- Oxane
- Pyran
- Pyridine
- Pyrrolidone
- 2-pyrrolidone
- N-alkylpyrrolidine
- Pyrrolidine
- Tertiary carboxylic acid amide
- Heteroaromatic compound
- Secondary alcohol
- Carboxamide group
- Lactam
- Azacycle
- Organoheterocyclic compound
- Carboxylic acid
- Oxacycle
- Carboxylic acid derivative
- Polyol
- Acetal
- Monocarboxylic acid or derivatives
- Organopnictogen compound
- Organic nitrogen compound
- Carbonyl group
- Alcohol
- Organic oxide
- Hydrocarbon derivative
- Organonitrogen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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
- Endoplasmic reticulum
- Golgi
- Membrane
- Mitochondria
- Nucleus
- Peroxisome
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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 GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive | Not Available | View in JSpectraViewer |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive | Not Available | View in JSpectraViewer |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive | Not Available | View in JSpectraViewer |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive | Not Available | View in JSpectraViewer |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive | Not Available | View in JSpectraViewer |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 70eV, Positive | Not Available | View in JSpectraViewer |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_7) - 70eV, Positive | Not Available | View in JSpectraViewer |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_8) - 70eV, Positive | Not Available | View in JSpectraViewer |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT 35V, positive | splash10-0fb9-0035910000-cecfaf54528fc3ef9f00 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT 35V, positive | splash10-0ufr-0005900000-491971eb7a5c2b327554 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT 35V, negative | splash10-0a4i-0900000000-1b259612c3897ed851f0 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT 35V, negative | splash10-08i0-0001901200-8d4f5232c27f2875cf8b | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT 35V, negative | splash10-08i0-0000901200-33f8d3ced8c83336df0c | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - 33V, Negative | splash10-0a4i-1101800090-5031dc04edf8ba0f3afb | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - 33V, Negative | splash10-0a4i-1101900080-6691464da5a030f7d086 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - 33V, Negative | splash10-0a4i-1101900080-8a1491c56fc1331c5df1 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - 33V, Negative | splash10-0a4i-1101900080-9ec3eecc20f19a822002 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-1901000300-57c996f08055dba75dd7 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0902000000-dffb00601bfc54014ae4 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-2901000000-155f0890adf4c76dca85 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0arr-6820231930-984ae0f98e0d17e4a7fc | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-003r-3910100000-87da6b6d742efbc6e74a | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-057i-5900000000-8701decc3b2311880b97 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0000000090-fd17a06b039262f96463 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-05vx-9100203430-9e39d5da3afdd3a15f91 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00b9-9101401200-719cb55952a06d96d3c8 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-0000000090-02de4c2ee732e6d50b2d | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01p9-1901002440-79ee9e61778bd08a750f | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-0209000000-84f7f68fc2e83a8ae770 | View in MoNA |
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1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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