P. aeruginosa Metabolome Database: 3-oxodecanoyl-CoA (PAMDB110400)

Identification Taxonomy Physical Properties Biological Properties Spectra Concentrations Links References Enzymes Transporters

Proteins (3280)

Record Information
Version	1.0
Update Date	1/22/2018 12:54:54 PM
Metabolite ID	PAMDB110400
Identification
Name:	3-oxodecanoyl-CoA
Description:	Tetraanion of 3-oxodecanoyl-CoA arising from deprotonation of the phosphate and diphosphate functions; principal microspecies at pH 7.3.
Structure	🔍MOL SDF PDB SMILES InChI View Structure Structure for 3-oxodecanoyl-CoA (PAMDB110400)
Synonyms:	a CoA derivative a CoA-activated compound' WIDTH 332);" onmouseout="return nd();">a coenzyme A-activated compound → an acyl-CoA → a 3-oxoacyl-CoA → a medium-chain oxoacyl-CoA

Chemical Formula: C₃₁H₄₈N₇O₁₈P₃S Average Molecular Weight: 935.2302381234Monoisotopic Molecular Weight: 935.2302381234InChI Key: AZCVXMAPLHSIKY-HSJNEKGZSA-JInChI: InChI=1S/C31H52N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-18,20,24-26,30,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/t20-,24-,25-,26+,30-/m1/s1CAS number: 50411-91-1IUPAC Name:3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxodecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate} Traditional IUPAC Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxodecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acidSMILES:CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(OP(=O)(OCC1(C(OP([O-])(=O)[O-])C(O)C(O1)N3(C2(=C(C(N)=NC=N2)N=C3))))[O-])[O-] Chemical Taxonomy Taxonomy DescriptionThis compound belongs to the class of chemical entities known as 3-oxo-acyl coas. These are organic compounds containing a 3-oxo acylated coenzyme A derivative. Kingdom Chemical entities Super ClassOrganic compounds Class Lipids and lipid-like molecules Sub ClassFatty Acyls Direct Parent 3-oxo-acyl CoAs Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Pentose phosphate
Pentose-5-phosphate
Ribonucleoside 3'-phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
Pentose monosaccharide
Organic pyrophosphate
6-aminopurine
Monosaccharide phosphate
Purine
Imidazopyrimidine
Aminopyrimidine
Monoalkyl phosphate
Fatty amide
Monosaccharide
Pyrimidine
1,3-dicarbonyl compound
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Primary aromatic amine
Alkyl phosphate
Phosphoric acid ester
Imidolactam
Azole
Imidazole
Heteroaromatic compound
Oxolane
Amino acid or derivatives
Carbothioic s-ester
Carboxamide group
Thiocarboxylic acid ester
Ketone
Secondary carboxylic acid amide
Secondary alcohol
Oxacycle
Sulfenyl compound
Carboxylic acid derivative
Azacycle
Thiocarboxylic acid or derivatives
Organoheterocyclic compound
Organic oxide
Organic nitrogen compound
Organooxygen compound
Primary amine
Carbonyl group
Organic oxygen compound
Organopnictogen compound
Alcohol
Amine
Organosulfur compound
Organonitrogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework Aromatic heteropolycyclic compoundsExternal Descriptors

Fatty acyl CoAs (C05265 )

Physical PropertiesState: SolidCharge:-4 Melting point: Not AvailableExperimental Properties:

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-1.264	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	3.05 mg/mL	ALOGPS
logP	0.55	ALOGPS
logP	-3.8	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	0.83	ChemAxon
pKa (Strongest Basic)	4.95	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	380.7 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	209.74 m³·mol^-1	ChemAxon
Polarizability	85.79 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Biological PropertiesCellular Locations: Not AvailableReactions:

Pathways:

Fatty Acid Elongation In Mitochondria pae00062
Fatty acid Metabolism pae00071

SpectraSpectra:

Spectrum Type	Description	Splash Key
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1911101102-e06b0f3c790ac5de2cf7	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0930300000-468d6ac4051e95113031	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-1900001000-7d857d21b9e6c7e00b4e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00lr-2921020203-2abd973dd8ae330350ea	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-2910110000-3091cc38be83b5101675	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-057i-6900000000-fa898eed68c64a749b71	View in MoNA

ReferencesReferences: Not AvailableSynthesis Reference: Nagi, Mahmoud N.; Cook, Lynda; Suneja, Sanoj K.; Osei, Peter; Cinti, Dominick L. Spectrophotometric assay for the condensing enzyme activity of the microsomal fatty acid chain elongation system. Analytical Biochemistry (1989), 179(2), 251-61. Material Safety Data Sheet (MSDS) Not Available LinksExternal Links:

Resource	Link
ChEBI	62548
HMDB	HMDB03939
IAF1260	45458
KEGG	C05265
MetaboLights	MTBLC28528
PubChem	53262297

3-oxodecanoyl-CoA (PAMDB110400)

Structure for 3-oxodecanoyl-CoA (PAMDB110400)