Acetyl-CoA (CED0000888)

Record Information

Version

1.0

Creation Date

2016-05-26 05:30:23 UTC

Update Date

2026-08-22 02:12:26 UTC

Accession Number

CHEM035121

Identification

Common Name

Acetyl-CoA

Class

Small Molecule

Description

Acetyl-CoA is a compound with the chemical formula C23H38N7O17P3S. Acetyl-CoA belongs to the fatty acyl thioesters, a subclass of fatty acyls within the organic compounds. With an average molecular weight of 809.57 g/mol, Acetyl-CoA is a heavy molecule. In biological contexts, it serves as a metabolite (PMC5874493). The compound is identified in nine recorded sources across various categories. Within food, food processing, and cookware, it is found in the preparation of malt, vinegar, wort, and wine or sparkling wine. It is also associated with electrical and electronic equipment, specifically in antennas, amplifiers, and line transmission systems. Additionally, Acetyl-CoA is released from building and construction materials such as floors, as well as from household items including credit card holders.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
AcCoA	ChEBI
Acetyl coenzyme A	ChEBI
S-Acetyl-CoA	ChEBI
S-Acetyl-coenzyme A	ChEBI
Acetyl CoA	MeSH
CoA, Acetyl	MeSH
coenzyme A, Acetyl	MeSH
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

Chemical Formula

C₂₃H₃₈N₇O₁₇P₃S

Average Molecular Mass

809.571 g/mol

Monoisotopic Mass

809.126 g/mol

CAS Registry Number

72-89-9

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

Traditional Name

acetyl-CoA

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

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

InChI Key

ZSLZBFCDCINBPY-ZSJPKINUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Acyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Ribonucleoside 3'-phosphate
Pentose phosphate
Pentose-5-phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Monoalkyl phosphate
Aminopyrimidine
Imidolactam
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Monosaccharide
Pyrimidine
Alkyl phosphate
Fatty amide
Phosphoric acid ester
Tetrahydrofuran
Imidazole
Azole
Heteroaromatic compound
Carbothioic s-ester
Secondary alcohol
Thiocarboxylic acid ester
Carboxamide group
Secondary carboxylic acid amide
Amino acid or derivatives
Sulfenyl compound
Thiocarboxylic acid or derivatives
Organoheterocyclic compound
Azacycle
Oxacycle
Carboxylic acid derivative
Organosulfur compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Primary amine
Organopnictogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Alcohol
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

acyl-CoA (CHEBI:15351 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

metabolite

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	4.3 g/L	ALOGPS
logP	-0.58	ALOGPS
logP	-5.9	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.01	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	363.63 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	172.21 m³·mol⁻¹	ChemAxon
Polarizability	70.62 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0fb9-0035910000-cecfaf54528fc3ef9f00	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0ufr-0005900000-491971eb7a5c2b327554	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0900000000-1b259612c3897ed851f0	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-08i0-0001901200-8d4f5232c27f2875cf8b	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-08i0-0000901200-33f8d3ced8c83336df0c	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-1101800090-5031dc04edf8ba0f3afb	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-1101900080-6691464da5a030f7d086	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-1101900080-8a1491c56fc1331c5df1	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-1101900080-9ec3eecc20f19a822002	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-1901000300-57c996f08055dba75dd7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0902000000-dffb00601bfc54014ae4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-2901000000-155f0890adf4c76dca85	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0arr-6820231930-984ae0f98e0d17e4a7fc	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-003r-3910100000-87da6b6d742efbc6e74a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-057i-5900000000-8701decc3b2311880b97	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0000000090-fd17a06b039262f96463	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05vx-9100203430-9e39d5da3afdd3a15f91	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00b9-9101401200-719cb55952a06d96d3c8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0000000090-02de4c2ee732e6d50b2d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01p9-1901002440-79ee9e61778bd08a750f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0209000000-84f7f68fc2e83a8ae770	Not Available	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
8248.0	Log mg/kg	[4600:15000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
497	Floors	Building & Construction	Not Available
505	Amplifiers	Electrical & Electronic Equipment	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
525	Line Transmission Systems	Electrical & Electronic Equipment	Not Available
547	Preparation Of Malt	Food, food processing & cookware	Not Available
548	Preparation Of Vinegar	Food, food processing & cookware	Not Available
549	Preparation Of Wine Or Sparkling Wine	Food, food processing & cookware	Not Available
550	Preparation Of Wort	Food, food processing & cookware	Not Available
572	Credit Card Holders	Household items	Not Available
579	Manufacture Of Iron Or Steel	Industrial manufacturing & chemical processing	Not Available
612	Body Washing Or Cleaning Implements	Personal care & cosmetics	Not Available
616	Face Mask Cosmetics	Personal care & cosmetics	Not Available
630	Toys	Recreation & sports surfaces	Not Available
651	Purses Money Bags Wallets	Textiles, leather & furnishings	Not Available

Pathways

1406 pathways

Aspartate Metabolism

Glutamate Metabolism

Citric Acid Cycle

Amino Sugar Metabolism

beta-Alanine Metabolism

Butyrate Metabolism

Caffeine Metabolism

Ethanol Degradation

Fatty Acid Elongation in Mitochondria

Fatty Acid Metabolism

Ketone Body Metabolism

Lysine Degradation

View all 1406 pathways

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	1,4-dihydroxy-2-naphthoyl-CoA synthase	P9WNP5	Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)	Predicted (SEA)	0.0778492
Click to view 3D structure	Aminoglycoside acetyltransferase	Q70E71	Enterococcus durans	Predicted (SEA)	0.0778492
Click to view 3D structure	N-alpha-acetyltransferase 40	Q86UY6	Humans	Predicted (SEA)	0.233548
Click to view 3D structure	P2Y purinoceptor 1	P47900	Humans	Predicted (SEA)	7.23998
Click to view 3D structure	Heat shock cognate 71 kDa protein	P19120	Bos taurus	Predicted (SEA)	3.19182
Click to view 3D structure	Sensor protein kinase WalK	Q9RDT3	Staphylococcus aureus	Predicted (SEA)	3.19182
Click to view 3D structure	P2X purinoceptor 1	P51575	Humans	Predicted (SEA)	3.50322
Click to view 3D structure	P2Y purinoceptor 2	P41231	Humans	Predicted (SEA)	7.08428
Click to view 3D structure	P2X purinoceptor 3	P56373	Humans	Predicted (SEA)	3.50322
Click to view 3D structure	S-adenosylmethionine synthase isoform type-2	P18298	Rattus norvegicus	Predicted (SEA)	2.17978
Click to view 3D structure	ADP-ribose glycohydrolase MACROD1	Q9BQ69	Humans	Predicted (SEA)	2.64687
Click to view 3D structure	ADP-ribose glycohydrolase MACROD2	A1Z1Q3	Humans	Predicted (SEA)	2.64687
Click to view 3D structure	P2Y purinoceptor 1	P49652	Meleagris gallopavo	Predicted (SEA)	4.51525
Click to view 3D structure	GTP:AMP phosphotransferase AK3, mitochondrial	P29411	Rattus norvegicus	Predicted (SEA)	2.33548
Click to view 3D structure	P2Y purinoceptor 12	Q9EPX4	Rattus norvegicus	Predicted (SEA)	2.72472
Click to view 3D structure	Histone acetyltransferase GCN5	Q245K9	Tetrahymena thermophila (strain SB210)	Predicted (SEA)	0.544945
Click to view 3D structure	P2Y purinoceptor 11	Q96G91	Humans	Predicted (SEA)	3.65891
Click to view 3D structure	Glycylpeptide N-tetradecanoyltransferase	P14743	Saccharomyces cerevisiae S288c	Predicted (SEA)	0.0778492
Click to view 3D structure	P2X purinoceptor 4	Q99571	Humans	Predicted (SEA)	2.02408
Click to view 3D structure	P2Y purinoceptor 1	P49651	Rattus norvegicus	Predicted (SEA)	3.26967
Click to view 3D structure	Glutamine--tRNA ligase	P00962	Escherichia coli (strain K12)	Predicted (SEA)	2.56902
Click to view 3D structure	6-phosphogluconate dehydrogenase, decarboxylating	P85968	Rattus norvegicus	Predicted (SEA)	1.01204
Click to view 3D structure	Adenylate kinase 2, mitochondrial	P29410	Rattus norvegicus	Predicted (SEA)	2.17978
Click to view 3D structure	Glutamate dehydrogenase 1, mitochondrial	P00366	Bos taurus	Predicted (SEA)	2.25763
Click to view 3D structure	Ribonuclease pancreatic	P07998	Humans	Predicted (SEA)	1.71268