Structure Database (LMSD)
Common Name
Acetyl-CoA
Systematic Name
Acetyl-CoA
Synonyms
- AcCoA
- S-acetyl-CoA
- S-acetyl-coenzyme A
LM ID
LMFA07050281
Formula
Exact Mass
Calculate m/z
809.125784
Sum Composition
Status
Active
3D model of Acetyl-CoA
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
ZSLZBFCDCINBPY-ZSJPKINUSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
[C@@H]1([C@H](O)[C@H](OP(=O)(O)O)[C@@H](COP(O)(=O)OP(O)(=O)OCC(C)([C@@H](O)C(=O)NCCC(=O)NCCSC(C)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
References
Calculated Physicochemical Properties
Heavy Atoms
51
Rings
3
Aromatic Rings
2
Rotatable Bonds
20
Van der Waals Molecular Volume
633.53
Topological Polar Surface Area
365.70
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
21
logP
1.94
Molar Refractivity
176.72
Reactions
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Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
Click on an edge to display the reaction(s).
Admin
Created at
-
Updated at
25th Apr 2022