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Record Information
Version	2.0
Creation Date	2012-05-31 14:28:32 -0600
Update Date	2015-06-03 17:19:21 -0600
Secondary Accession Numbers	ECMDB20120
Identification
Name:	Benzoyl acetyl-CoA
Description	Benzoyl acetyl-CoA is a member of the chemical class known as Coenzyme A and Derivatives. These are derivative of vitamin B5 containing a 4'-phosphopantetheine moiety attached to a diphospho-adenosine.
Structure	MOLSDFPDBSMILESInChI × Structure for #<Compound:0xa73ca648> Close
Synonyms:	p-hydroxybenzoyl-acetyl-CoA Benzoyl acetyl coenzyme a p-Hydroxybenzoyl-acetyl-CoA
Chemical Formula:	C30H42N7O18P3S
Weight:	Average: 913.677 Monoisotopic: 913.151987801
InChI Key:	NHDPIYICCBKNNJ-YUXRTGJASA-N
InChI:	InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-9-8-20(39)32-10-11-59-21(40)12-18(38)17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-7,15-16,19,23-25,29,41-42H,8-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t19-,23-,24-,25?,29-/m1/s1
CAS number:	Not Available
IUPAC Name:	4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(3-oxo-3-phenylpropanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid
Traditional IUPAC Name:	benzoyl acetyl-coa
SMILES:	[H]C(O)(C(O)=NCCC(O)=NCCSC(=O)CC(=O)C1=CC=CC=C1)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O
Chemical Taxonomy
Description	belongs to the class of organic compounds known as 3-oxo-acyl coas. These are organic compounds containing a 3-oxo acylated coenzyme A derivative.
Kingdom	Organic compounds
Super Class	Lipids and lipid-like molecules
Class	Fatty Acyls
Sub Class	Fatty acyl thioesters
Direct Parent	3-oxo-acyl CoAs
Alternative Parents	Coenzyme A and derivatives Purine ribonucleoside diphosphates Pentose phosphates Ribonucleoside 3'-phosphates Alkyl-phenylketones Beta amino acids and derivatives Glycosylamines 6-aminopurines Monosaccharide phosphates Organic pyrophosphates Aryl alkyl ketones Benzoyl derivatives Aminopyrimidines and derivatives Monoalkyl phosphates N-acyl amines Imidolactams 1,3-dicarbonyl compounds N-substituted imidazoles Heteroaromatic compounds Tetrahydrofurans Secondary carboxylic acid amides Secondary alcohols Carbothioic S-esters Thioesters Azacyclic compounds Oxacyclic compounds Sulfenyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds Primary amines
Substituents	Coenzyme a or derivatives Purine ribonucleoside diphosphate Purine ribonucleoside bisphosphate Purine ribonucleoside 3',5'-bisphosphate Ribonucleoside 3'-phosphate Pentose phosphate Pentose-5-phosphate Alkyl-phenylketone Beta amino acid or derivatives Glycosyl compound N-glycosyl compound 6-aminopurine Pentose monosaccharide Monosaccharide phosphate Organic pyrophosphate Purine Phenylketone Imidazopyrimidine Benzoyl Aryl alkyl ketone Aryl ketone Aminopyrimidine Monoalkyl phosphate Monocyclic benzene moiety Fatty amide Monosaccharide N-acyl-amine N-substituted imidazole Organic phosphoric acid derivative Imidolactam Benzenoid Alkyl phosphate Phosphoric acid ester 1,3-dicarbonyl compound Pyrimidine Tetrahydrofuran Heteroaromatic compound Imidazole Azole Carbothioic s-ester Secondary carboxylic acid amide Secondary alcohol Carboxamide group Thiocarboxylic acid ester Ketone Amino acid or derivatives Azacycle Sulfenyl compound Oxacycle Organoheterocyclic compound Thiocarboxylic acid or derivatives Carboxylic acid derivative Organonitrogen compound Hydrocarbon derivative Organic nitrogen compound Organopnictogen compound Organic oxide Primary amine Carbonyl group Alcohol Organosulfur compound Amine Organooxygen compound Organic oxygen compound Aromatic heteropolycyclic compound
Molecular Framework	Aromatic heteropolycyclic compounds
External Descriptors	Not Available
Physical Properties
State:	Not Available
Charge:	-3
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 5.8 g/L ALOGPS logP 0.33 ALOGPS logP -3.7 ChemAxon logS -2.2 ALOGPS pKa (Strongest Acidic) 0.83 ChemAxon pKa (Strongest Basic) 4.79 ChemAxon Physiological Charge -3 ChemAxon Hydrogen Acceptor Count 20 ChemAxon Hydrogen Donor Count 9 ChemAxon Polar Surface Area 387.68 Ų ChemAxon Rotatable Bond Count 23 ChemAxon Refractivity 203.41 m³·mol⁻¹ ChemAxon Polarizability 82.1 ų ChemAxon Number of Rings 4 ChemAxon Bioavailability 0 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule Yes ChemAxon
Biological Properties
Cellular Locations:	Cytoplasm
Reactions:	Benzoyl acetyl-CoA + Coenzyme A <> Benzoyl-CoA + Acetyl-CoA
SMPDB Pathways:	Not Available
KEGG Pathways:	Ethylbenzene degradation ec00642 Microbial metabolism in diverse environments ec01120
EcoCyc Pathways:	Not Available
Concentrations
	Not Available
Spectra
Spectra:	Spectrum Type Description Splash Key Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-000i-1890000210-39c91577f5ae6f49f344 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-0079-0980100000-0c3c2dddb4cab9681e95 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-0079-2950000000-bd1b078cbe42e9bf9699 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-02aj-2910031222-917b7432806dd2834093 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-001i-2900110000-a70b43041205c2b7ba12 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-057i-5900100000-4d9d34223a42115ea19f View in MoNA 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer
References
References:	Kanehisa, M., Goto, S., Sato, Y., Furumichi, M., Tanabe, M. (2012). "KEGG for integration and interpretation of large-scale molecular data sets." Nucleic Acids Res 40:D109-D114. Pubmed: 22080510
Synthesis Reference:	Not Available
Material Safety Data Sheet (MSDS)	Not Available
Links
External Links:	Resource Link CHEBI ID 27388 HMDB ID Not Available Pubchem Compound ID 441230 Kegg ID C07118 ChemSpider ID 390005 Wikipedia ID Not Available BioCyc ID CPD-10600 EcoCyc ID CPD-10600

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