Structure & Deep Data of Acetyl-CoA (C23H38N7O17P3S)

Chemical Structure Description

A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The acetyl-CoA molecule contains a total of 91 bond(s). There are 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). Images of the chemical structure of acetyl-CoA are given below:

The 2D chemical structure image of acetyl-CoA is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of acetyl-CoA are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.

The 3D chemical structure image of acetyl-CoA is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of acetyl-CoA. Download structure data file (SDF/MOL) file of this compound.

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Additional Information for Identifying Acetyl-CoA Molecule

• SMILES (Simplified Molecular-Input Line-Entry System) string of acetyl-CoA

  The SMILES string of acetyl-CoA is 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, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the acetyl-CoA.

• 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, which provides the information about the atoms, bonds, connectivity and coordinates of acetyl-CoA. The acetyl-CoA structure data file can be imported to most of the cheminformatics software systems and applications.

• Chemical formula of acetyl-CoA

  The molecular formula of acetyl-CoA is available in chemical formula page of acetyl-CoA, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

• 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 in the molecular formula.

• Other names (synonyms) or registry numbers of acetyl-CoA

  The acetyl-CoA compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of acetyl-CoA including the various registry numbers, 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

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Acetyl-CoA Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of acetyl-CoA?
C23H38N7O17P3S
How many atoms and what are the elements included the acetyl-CoA molecule?
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 kind of bonds are included 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 acetyl-CoA’s molecular weight?
809.570806 g/mol
What’s the SMILES code 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 string 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 code of acetyl-CoA?
ZSLZBFCDCINBPY-ZSJPKINUSA-N

2045 The contents of this page can freely be shared if cited as follows:
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).