Formula of Acetyl-CoA (C23H38N7O17P3S)
Identification of Acetyl-CoA Chemical Compound
Chemical Formula | C23H38N7O17P3S |
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Molecular Weight | 809.570806 g/mol |
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 |
SMILES String | CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)n2cnc3c(N)ncnc23 |
InChI | 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 |
InChIKey | ZSLZBFCDCINBPY-ZSJPKINUSA-N |
Chemical Formula Description
The acetyl-CoA molecule contains a total of 89 atom(s). There are 38 Hydrogen atom(s), 23 Carbon atom(s), 7 Nitrogen atom(s), 17 Oxygen atom(s), 3 Phosphorous atom(s), and 1 Sulfur atom(s). A chemical formula of acetyl-CoA can therefore be written as:
C23H38N7O17P3S
The chemical formula of acetyl-CoA shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.
The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.
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- CAS #: 64-17-5
- Formula: C2H5OH
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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying Acetyl-CoA Molecule
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Structure Data File (SDF/MOL File) of acetyl-CoA
The structure data file (SDF/MOL File) of acetyl-CoA is available for download in the SDF page of acetyl-CoA providing the information about the atoms, bonds, connectivity and coordinates of acetyl-CoA, which is not completely available in the chemical formula representation. The acetyl-CoA structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of acetyl-CoA
The chemical structure image of acetyl-CoA is available in chemical structure page of acetyl-CoA, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of acetyl-CoA and the chemical bonds that hold the atoms together.
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Molecular weight of acetyl-CoA
The molecular weight of acetyl-CoA is available in molecular weight page of acetyl-CoA, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element specified in the chemical formula of acetyl-CoA.
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InChI (IUPAC International Chemical Identifier) information of acetyl-CoA
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of acetyl-CoA is:
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
It can provide a standard way to encode the molecular information of acetyl-CoA to facilitate the search for the compound information in databases and on the web.
The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of acetyl-CoA is:
InChIKey=ZSLZBFCDCINBPY-ZSJPKINUSA-N
The InChIKey may allow easier web searches for acetyl-CoA, but it needs to be linked to the full InChI to get back to the original structure of the acetyl-CoA since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of acetyl-CoA
The acetyl-CoA compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of acetyl-CoA including the registry numbers is given below, if available:
- l]-
- 9H-purin-6-amine,9-[5-O-[[[[[(3R)-4-[[3-[[2-(acetylthio)ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl]oxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-3-O-phosphono-beta-D-ribofuranosy
- MOLI001840
- BDBM213238
- HMDB01206
- GTPL3038
- S-acetate Coenzyme A
- acetyl-S-Coenzyme A
- acetyl coenzyme *a
- ac-S-Coenzyme A
- S-acetyl CoA
- S-acetate CoA
- ac-Coenzyme A
- acetylCoA
- S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] ethanethioate
- 3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(acetylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)
- acetyl coenzyme-A
- 72-89-9
- 76Q83YLO3O
- acetylcoenzyme-A
- ac-S-CoA
- ac-CoA
- acetyl-S-CoA
- S-acetyl-coenzyme A
- S-Acetylcoenzyme A
- S-acetyl-CoA
- Coenzyme A, S-acetate
- AcCoA
- S-Acetyl coenzyme A
- ACETYL COENZYME A
- acetyl-CoA
- 102029-73-2
- LMFA07050281
- ACO
- Acetyl-Coenzyme A
Acetyl-CoA Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of acetyl-CoA? |
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C23H38N7O17P3S |
How many atoms and what are they in the acetyl-CoA structure? |
89 atom(s) - 38 Hydrogen atom(s), 23 Carbon atom(s), 7 Nitrogen atom(s), 17 Oxygen atom(s), 3 Phosphorous atom(s), and 1 Sulfur atom(s) |
How many chemical bonds and what are they in the acetyl-CoA structure? |
91 bond(s) - 53 non-H bond(s), 16 multiple bond(s), 20 rotatable bond(s), 6 double bond(s), 10 aromatic bond(s), 2 five-membered ring(s), 1 six-membered ring(s), 1 nine-membered ring(s), 2 secondary amide(s) (aliphatic), 1 thioester(s) (aliphatic), 1 primary amine(s) (aromatic), 6 hydroxyl group(s), 2 secondary alcohol(s), 1 ether(s) (aliphatic), 3 phosphate(s)/thiophosphate(s), 1 Oxolane(s), 1 Imidazole(s), and 1 Pyrimidine(s) |
What’s the molecular weight of acetyl-CoA? |
809.570806 g/mol |
What’s the SMILES string of acetyl-CoA? |
CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)n2cnc3c(N)ncnc23 |
What’s the InChI of acetyl-CoA? |
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 |
What’s the InChIKey of acetyl-CoA? |
ZSLZBFCDCINBPY-ZSJPKINUSA-N |
639
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Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN
technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).