1.0 2016-09-30 23:07:27 UTC 2020-04-22 15:13:10 UTC BMDB0004047 BMDB04047 Adipoyl-CoA 5-Carboxypentanoyl-CoA 5-Carboxypentanoyl-coenzyme A Adipoyl-coenzyme A Adipyl-CoA S-(Hydrogen hexanedioate S-(Hydrogen hexanedioate)CoA S-(Hydrogen hexanedioate)coenzyme A S-(Hydrogen hexanedioic acid C27H44N7O19P3S 895.66 895.162552487 6-[(2-{3-[(2R)-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]-6-oxohexanoic acid Adipyl-CoA 25119-42-0 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@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCC(O)=O InChI=1S/C27H44N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h13-15,20-22,26,39-40H,3-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/t15-,20-,21-,22+,26-/m1/s1 SPNAEHGLBRRCGL-BIEWRJSYSA-N belongs to the class of organic compounds known as 2,3,4-saturated fatty acyl coas. These are acyl-CoAs carrying a 2,3,4-saturated fatty acyl chain. Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl thioesters 2,3,4-saturated fatty acyl CoAs 6-aminopurines Amino acids Aminopyrimidines and derivatives Azacyclic compounds Beta amino acids and derivatives Carbonyl compounds Carbothioic S-esters Carboxylic acids Coenzyme A and derivatives Glycosylamines Heteroaromatic compounds Hydrocarbon derivatives Hydroxy fatty acids Imidolactams 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 Thia fatty acids Thioesters 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 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 Thia fatty acid Thiocarboxylic acid ester Thiocarboxylic acid or derivatives Aromatic heteropolycyclic compounds omega-carboxyacyl-CoA Solid logp -0.35 ALOGPS logs -2.42 ALOGPS logp -6.3 ChemAxon pka_strongest_acidic 0.83 ChemAxon pka_strongest_basic 5.02 ChemAxon iupac 6-[(2-{3-[(2R)-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]-6-oxohexanoic acid ChemAxon average_mass 895.66 ChemAxon mono_mass 895.162552487 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@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCC(O)=O ChemAxon formula C27H44N7O19P3S ChemAxon inchi InChI=1S/C27H44N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h13-15,20-22,26,39-40H,3-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/t15-,20-,21-,22+,26-/m1/s1 ChemAxon inchikey SPNAEHGLBRRCGL-BIEWRJSYSA-N ChemAxon polar_surface_area 400.93 ChemAxon refractivity 192.3 ChemAxon polarizability 79.83 ChemAxon rotatable_bond_count 25 ChemAxon acceptor_count 19 ChemAxon donor_count 10 ChemAxon physiological_charge -5 ChemAxon formal_charge 0 ChemAxon number_of_rings 3 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 311194 Specdb::MsMs 311195 Specdb::MsMs 311196 Specdb::MsMs 356107 Specdb::MsMs 356108 Specdb::MsMs 356109 Specdb::MsMs 2463900 Specdb::MsMs 2463901 Specdb::MsMs 2463902 Specdb::MsMs 2501915 Specdb::MsMs 2501916 Specdb::MsMs 2501917 Specdb::NmrOneD 41362 Specdb::NmrOneD 41363 Specdb::NmrOneD 41364 Specdb::NmrOneD 41365 Specdb::NmrOneD 41366 Specdb::NmrOneD 41367 Specdb::NmrOneD 41368 Specdb::NmrOneD 41369 Specdb::NmrOneD 41370 Specdb::NmrOneD 41371 Specdb::NmrOneD 41372 Specdb::NmrOneD 41373 Specdb::NmrOneD 41374 Specdb::NmrOneD 41375 Specdb::NmrOneD 41376 Specdb::NmrOneD 41377 Specdb::NmrOneD 41378 Specdb::NmrOneD 41379 Specdb::NmrOneD 41380 Specdb::NmrOneD 41381 FDB023290 7822306 9543333 C14143 34528 Pourfarzam, Morteza; Bartlett, Kim. Intermediates of peroxisomal b-oxidation of [U-14C]hexadecanedionate. A study of the acyl-CoA esters which accumulate during peroxisomal b-oxidation of [U-14C]hexadecanedionoate and [U-14C]hexadecanedionyl-mono-CoA. European Journal of Biochemistry (1992), 208(2), 301-7.