Structure Database (LMSD)

Common Name
Acetyl-CoA
Systematic Name
Acetyl-CoA
Synonyms
  • AcCoA
  • S-acetyl-CoA
  • S-acetyl-coenzyme A
LM ID
LMFA07050281
Formula
C23H38N7O17P3S
Exact Mass
Calculate m/z
809.125784
Sum Composition
CoA 2:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Fatty acyl CoAs [FA0705]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]
Hydroxy fatty acids [FA0105]
Amino fatty acids [FA0110]
Carbocyclic fatty acids [FA0114]

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.
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Reactions graph legend

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

Other Databases

KEGG ID
C00024
HMDB ID
HMDB0001206
CHEBI ID
15351
PubChem CID
444493
PDB ID
ACO
GuidePharm ID
3038

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

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Created at
-
Updated at
25th Apr 2022