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Record Information
Version	2.0
Creation Date	2012-05-31 14:27:54 -0600
Update Date	2015-06-03 17:19:19 -0600
Secondary Accession Numbers	ECMDB20108
Identification
Name:	7-Methyl-3-oxo-6-octenoyl-CoA
Description	7-methyl-3-oxo-6-octenoyl-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:0x83b173d4> Close
Synonyms:	Not Available
Chemical Formula:	C30H48N7O18P3S
Weight:	Average: 919.725 Monoisotopic: 919.198937993
InChI Key:	LPMIXVANMSEERY-YUXRTGJASA-N
InChI:	InChI=1S/C30H48N7O18P3S/c1-17(2)6-5-7-18(38)12-21(40)59-11-10-32-20(39)8-9-33-28(43)25(42)30(3,4)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/h6,15-16,19,23-25,29,41-42H,5,7-14H2,1-4H3,(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-[(7-methyl-3-oxooct-6-enoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid
Traditional IUPAC Name:	7-methyl-3-oxo-6-octenoyl-coa
SMILES:	[H]C(O)(C(O)=NCCC(O)=NCCSC(=O)CC(=O)CCC=C(C)C)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 medium-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a medium aliphatic chain of 6 to 12 carbon atoms.
Kingdom	Organic compounds
Super Class	Lipids and lipid-like molecules
Class	Fatty Acyls
Sub Class	Fatty acyl thioesters
Direct Parent	Medium-chain fatty acyl CoAs
Alternative Parents	Coenzyme A and derivatives Purine ribonucleoside diphosphates Pentose phosphates Ribonucleoside 3'-phosphates Beta amino acids and derivatives Glycosylamines 6-aminopurines Monosaccharide phosphates Organic pyrophosphates Aminopyrimidines and derivatives Monoalkyl phosphates N-substituted imidazoles N-acyl amines Imidolactams Tetrahydrofurans Heteroaromatic compounds Secondary carboxylic acid amides Secondary alcohols Thioesters Carbothioic S-esters Oxacyclic compounds Azacyclic compounds Sulfenyl compounds Carbonyl compounds Hydrocarbon derivatives Primary amines Organopnictogen compounds 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 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	organic molecule (CHEBI:80513 )
Physical Properties
State:	Not Available
Charge:	-3
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 5.88 g/L ALOGPS logP 0.37 ALOGPS logP -3.2 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 25 ChemAxon Refractivity 206.98 m³·mol⁻¹ ChemAxon Polarizability 84.55 ų 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 Properties
Cellular Locations:	Cytoplasm
Reactions:	7-Methyl-3-oxo-6-octenoyl-CoA + Coenzyme A <> 5-Methylhex-4-enoyl-CoA + Acetyl-CoA
SMPDB Pathways:	Not Available
KEGG Pathways:	Geraniol degradation ec00281
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-1890000202-a0bb370eccbf78a2326d View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-002r-1980100000-d1a2b501ec59fa04091c View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-000i-2950000000-8059b98c92ba27b331c2 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-1030-2910021213-d8b164570a2ec7a35673 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-001i-2910110001-a5a8add473d76c902eb1 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-057i-5900100000-47ccececa566520b5663 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 52043 HMDB ID Not Available Pubchem Compound ID 23724757 Kegg ID C16466 ChemSpider ID Not Available Wikipedia ID Not Available BioCyc ID Not Available

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