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Record Information
Version	2.0
Creation Date	2012-05-31 14:26:07 -0600
Update Date	2015-06-03 17:19:15 -0600
Secondary Accession Numbers	ECMDB20074
Identification
Name:	3-Oxo-OPC4-CoA
Description	3-oxo-opc4-coa belongs to the class of Coenzyme A and Derivatives. These are derivative of vitamin B5 containing a 4'-phosphopantetheine moiety attached to a diphospho-adenosine. (inferred from compound structure)
Structure	MOLSDFPDBSMILESInChI × Structure for #<Compound:0xa94aac28> Close
Synonyms:	Not Available
Chemical Formula:	C35H54N7O19P3S
Weight:	Average: 1001.825 Monoisotopic: 1001.240802807
InChI Key:	QGJLCXXJEFRWHP-ZRHHFSRKSA-N
InChI:	InChI=1S/C35H54N7O19P3S/c1-4-5-6-7-22-20(8-9-23(22)44)14-21(43)15-26(46)65-13-12-37-25(45)10-11-38-33(49)30(48)35(2,3)17-58-64(55,56)61-63(53,54)57-16-24-29(60-62(50,51)52)28(47)34(59-24)42-19-41-27-31(36)39-18-40-32(27)42/h5-6,18-20,22,24,28-30,34,47-48H,4,7-17H2,1-3H3,(H,37,45)(H,38,49)(H,53,54)(H,55,56)(H2,36,39,40)(H2,50,51,52)/b6-5-/t20-,22+,24-,28-,29-,30?,34-/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-4-[(1R,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]butanoyl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid
Traditional IUPAC Name:	3-Oxo-OPC4-CoA
SMILES:	CC\C([H])=C(\[H])C[C@]1([H])C(=O)CC[C@]1([H])CC(=O)CC(=O)SCCN=C(O)CCN=C(O)C(O)([H])C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@@](O)([H])[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 Glycosylamines Beta amino acids and derivatives 6-aminopurines Organic pyrophosphates Monosaccharide phosphates Monoalkyl phosphates Aminopyrimidines and derivatives 1,3-dicarbonyl compounds Imidolactams N-substituted imidazoles N-acyl amines Tetrahydrofurans Heteroaromatic compounds Thioesters Secondary carboxylic acid amides Secondary alcohols Carbothioic S-esters Cyclic ketones Azacyclic compounds Sulfenyl compounds Oxacyclic compounds Primary amines Organopnictogen compounds Hydrocarbon derivatives Organic oxides
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 Alkyl phosphate 1,3-dicarbonyl compound Imidolactam Monosaccharide N-acyl-amine N-substituted imidazole Organic phosphoric acid derivative Pyrimidine Fatty amide Phosphoric acid ester Tetrahydrofuran Imidazole Heteroaromatic compound Azole Cyclic ketone Carbothioic s-ester Secondary alcohol Ketone Carboxamide group Thiocarboxylic acid ester Amino acid or derivatives Secondary carboxylic acid amide 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 Amine Alcohol Aromatic heteropolycyclic compound
Molecular Framework	Aromatic heteropolycyclic compounds
External Descriptors	organic molecule (CHEBI:80459 )
Physical Properties
State:	Not Available
Charge:	-3
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 5.43 g/L ALOGPS logP 1.09 ALOGPS logP -1.4 ChemAxon logS -2.3 ALOGPS pKa (Strongest Acidic) 0.82 ChemAxon pKa (Strongest Basic) 4.79 ChemAxon Physiological Charge -3 ChemAxon Hydrogen Acceptor Count 21 ChemAxon Hydrogen Donor Count 9 ChemAxon Polar Surface Area 404.75 Ų ChemAxon Rotatable Bond Count 27 ChemAxon Refractivity 229.06 m³·mol⁻¹ ChemAxon Polarizability 93.37 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:	(+)-7-Isojasmonic acid CoA + Acetyl-CoA <> Coenzyme A + 3-Oxo-OPC4-CoA
SMPDB Pathways:	Not Available
KEGG Pathways:	alpha-Linolenic acid metabolism ec00592
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 splash10-0019-1819100202-82d1f567116eab8fe65b View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-01p9-1916200000-3167f6d42bb4e01a562b View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-000i-2904000000-dca5ee8659773bdcabe6 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-001i-7791233404-9b589aa9514a8c51efaa View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-001i-3920201002-7902c86fbcf17a69e15b View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-057i-6900100000-0539e87c5a172f86897f 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 80459 HMDB ID Not Available Pubchem Compound ID 23724725 Kegg ID C16338 ChemSpider ID Not Available Wikipedia ID Not Available BioCyc ID Not Available

Enzymes