1.0 2011-09-21 01:45:21 UTC 2015-07-21 06:59:32 UTC FDB028814 3-Oxopimelyl-CoA 3-Oxopimelyl-CoA is an intermediate in benzoyl-CoA degradation II (anaerobic) and can be generated from the enzymatic oxidation of 3-hydroxypimelyl-CoA via the enzyme 3-hydroxypimeloyl-CoA dehydrogenase(EC 1.1.1.259). Biodegradation of aromatic compounds is a common process in anoxic environments. The many natural and synthetic aromatic compounds found in the environment are usually degraded by anaerobic microorganisms into only few central intermediates, prior to ring cleavage. Benzoyl-CoA is the most important of these intermediates since a large number of compounds, including chloro-, nitro-, and aminobenzoates, aromatic hydrocarbons, and phenolic compounds, are initially converted to benzoyl-CoA prior to ring reduction and cleavage. [HMDB] 3-ketopimeloyl-CoA 3-ketopimeloyl-Coenzyme A 3-ketopimelyl-CoA 3-ketopimelyl-Coenzyme A 3-oxopimeloyl-CoA 3-oxopimeloyl-Coenzyme A 3-Oxopimelyl-CoA 3-Oxopimelyl-Coenzyme A C28H44N7O20P3S 923.67 923.157467109 7-{[2-(3-{3-[({[({[(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)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}-5,7-dioxoheptanoic acid 7-({2-[3-(3-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido)propanamido]ethyl}sulfanyl)-5,7-dioxoheptanoic acid CC(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)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCC(O)=O InChI=1S/C28H44N7O20P3S/c1-28(2,23(42)26(43)31-7-6-17(37)30-8-9-59-19(40)10-15(36)4-3-5-18(38)39)12-52-58(49,50)55-57(47,48)51-11-16-22(54-56(44,45)46)21(41)27(53-16)35-14-34-20-24(29)32-13-33-25(20)35/h13-14,16,21-23,27,41-42H,3-12H2,1-2H3,(H,30,37)(H,31,43)(H,38,39)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/t16-,21-,22-,23?,27-/m1/s1 KJXFOFKTZDJLMQ-AMIBDLERSA-N 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. 3-oxo-acyl CoAs Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl thioesters Aromatic heteropolycyclic compounds 1,3-dicarbonyl compounds 2,3,4-saturated fatty acyl CoAs 6-aminopurines Amino acids Aminopyrimidines and derivatives Azacyclic compounds Beta amino acids and derivatives Carbothioic S-esters Carboxylic acids Coenzyme A and derivatives Glycosylamines Heteroaromatic compounds Hydrocarbon derivatives Hydroxy fatty acids Imidolactams Ketones Medium-chain fatty acids Medium-chain fatty acyl CoAs Monoalkyl phosphates Monocarboxylic acids and derivatives Monosaccharide phosphates N-acyl amines N-substituted imidazoles Organic oxides Organic pyrophosphates Organopnictogen compounds Oxacyclic compounds Pentose phosphates Primary amines Purine ribonucleoside diphosphates Ribonucleoside 3'-phosphates Secondary alcohols Secondary carboxylic acid amides Sulfenyl compounds Tetrahydrofurans Thioesters 1,3-dicarbonyl compound 6-aminopurine Alcohol Alkyl phosphate Amine Amino acid Amino acid or derivatives Aminopyrimidine Aromatic heteropolycyclic compound Azacycle Azole Beta amino acid or derivatives Carbonyl group Carbothioic s-ester Carboxamide group Carboxylic acid Carboxylic acid derivative Coenzyme a or derivatives Fatty acid Fatty amide Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxy fatty acid Imidazole Imidazopyrimidine Imidolactam Ketone Medium-chain fatty acid Monoalkyl phosphate Monocarboxylic acid or derivatives Monosaccharide Monosaccharide phosphate N-acyl-amine N-glycosyl compound N-substituted imidazole Organic nitrogen compound Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organic pyrophosphate Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Oxacycle Pentose monosaccharide Pentose phosphate Pentose-5-phosphate Phosphoric acid ester Primary amine Purine Purine ribonucleoside 3',5'-bisphosphate Purine ribonucleoside bisphosphate Purine ribonucleoside diphosphate Pyrimidine Ribonucleoside 3'-phosphate Secondary alcohol Secondary carboxylic acid amide Sulfenyl compound Tetrahydrofuran Thiocarboxylic acid ester Thiocarboxylic acid or derivatives Solid logp -0.33 ALOGPS logs -2.44 ALOGPS solubility 3.39e+00 g/l ALOGPS logp -6.5 ChemAxon pka_strongest_acidic 0.82 ChemAxon pka_strongest_basic 4.98 ChemAxon iupac 7-{[2-(3-{3-[({[({[(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)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}-5,7-dioxoheptanoic acid ChemAxon average_mass 923.67 ChemAxon mono_mass 923.157467109 ChemAxon smiles CC(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)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCC(O)=O ChemAxon formula C28H44N7O20P3S ChemAxon inchi InChI=1S/C28H44N7O20P3S/c1-28(2,23(42)26(43)31-7-6-17(37)30-8-9-59-19(40)10-15(36)4-3-5-18(38)39)12-52-58(49,50)55-57(47,48)51-11-16-22(54-56(44,45)46)21(41)27(53-16)35-14-34-20-24(29)32-13-33-25(20)35/h13-14,16,21-23,27,41-42H,3-12H2,1-2H3,(H,30,37)(H,31,43)(H,38,39)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/t16-,21-,22-,23?,27-/m1/s1 ChemAxon inchikey KJXFOFKTZDJLMQ-AMIBDLERSA-N ChemAxon polar_surface_area 418 ChemAxon refractivity 197.6 ChemAxon polarizability 81.3 ChemAxon rotatable_bond_count 26 ChemAxon acceptor_count 20 ChemAxon donor_count 10 ChemAxon physiological_charge -5 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 286759 Specdb::MsMs 286760 Specdb::MsMs 286761 Specdb::MsMs 325453 Specdb::MsMs 325454 Specdb::MsMs 325455 Specdb::MsMs 2367511 Specdb::MsMs 2367512 Specdb::MsMs 2367513 Specdb::MsMs 2598511 Specdb::MsMs 2598512 Specdb::MsMs 2598513 Specdb::NmrOneD 95558 Specdb::NmrOneD 95559 Specdb::NmrOneD 95560 Specdb::NmrOneD 95561 Specdb::NmrOneD 95562 Specdb::NmrOneD 95563 Specdb::NmrOneD 95564 Specdb::NmrOneD 95565 Specdb::NmrOneD 95566 Specdb::NmrOneD 95567 Specdb::NmrOneD 95568 Specdb::NmrOneD 95569 Specdb::NmrOneD 95570 Specdb::NmrOneD 95571 Specdb::NmrOneD 95572 Specdb::NmrOneD 95573 Specdb::NmrOneD 95574 Specdb::NmrOneD 95575 Specdb::NmrOneD 95576 Specdb::NmrOneD 95577 HMDB12158 15492 Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823