1.0 2016-09-30 23:06:50 UTC 2020-04-22 15:12:59 UTC BMDB0003942 BMDB03942 (S)-Hydroxyhexanoyl-CoA (S)-Hydroxyhexanoyl-CoA, also known as (S)-3-hydroxycaproyl-coa, belongs to the class of organic compounds known as (s)-3-hydroxyacyl coas. These are organic compounds containing a (S)-3-hydroxyl acylated coenzyme A derivative. Thus, (S)-hydroxyhexanoyl-CoA is considered to be a fatty ester lipid molecule (S)-Hydroxyhexanoyl-CoA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral (S)-Hydroxyhexanoyl-CoA exists in all living species, ranging from bacteria to humans. In cattle, (S)-hydroxyhexanoyl-CoA is involved in the metabolic pathway called the mitochondrial Beta-oxidation OF short chain saturated fatty acids pathway. (S)-3-Hydroxycaproyl-CoA (S)-3-Hydroxycaproyl-coenzyme A 3-Hydroxyhexanoyl-coenzyme A (S)-3-Hydroxyhexanoyl-CoA (S)-Hydroxyhexanoyl-CoA C27H46N7O18P3S 881.68 881.183289837 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-N-{2-[(2-{[(3S)-3-hydroxyhexanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid (S)-hydroxyhexanoyl-coa 79171-47-4 CCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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 InChI=1S/C27H46N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-16,20-22,26,35,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t15-,16+,20+,21+,22-,26+/m0/s1 VAAHKRMGOFIORX-IKTBLOROSA-N belongs to the class of organic compounds known as (s)-3-hydroxyacyl coas. These are organic compounds containing a (S)-3-hydroxyl acylated coenzyme A derivative. Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl thioesters (S)-3-hydroxyacyl CoAs 2,3,4-saturated fatty acyl CoAs 6-aminopurines Aminopyrimidines and derivatives Azacyclic compounds Beta amino acids and derivatives Carbonyl compounds Carbothioic S-esters Coenzyme A and derivatives Glycosylamines Heteroaromatic compounds Hydrocarbon derivatives Imidolactams Medium-chain fatty acyl CoAs Monoalkyl phosphates 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 6-aminopurine Alcohol Alkyl phosphate Amine Amino acid or derivatives Aminopyrimidine Aromatic heteropolycyclic compound Azacycle Azole Beta amino acid or derivatives Carbonyl group Carbothioic s-ester Carboxamide group Carboxylic acid derivative Coenzyme a or derivatives Fatty amide Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Imidazole Imidazopyrimidine Imidolactam Monoalkyl phosphate 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 Aromatic heteropolycyclic compounds hydroxy fatty acyl-CoA Solid logp -0.28 ALOGPS logs -2.38 ALOGPS logp -4.8 ChemAxon pka_strongest_acidic 0.82 ChemAxon pka_strongest_basic 6.42 ChemAxon iupac 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-N-{2-[(2-{[(3S)-3-hydroxyhexanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid ChemAxon average_mass 881.68 ChemAxon mono_mass 881.183289837 ChemAxon smiles CCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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 ChemAxon formula C27H46N7O18P3S ChemAxon inchi InChI=1S/C27H46N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-16,20-22,26,35,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t15-,16+,20+,21+,22-,26+/m0/s1 ChemAxon inchikey VAAHKRMGOFIORX-IKTBLOROSA-N ChemAxon polar_surface_area 390.84 ChemAxon refractivity 193.2 ChemAxon polarizability 79.92 ChemAxon rotatable_bond_count 24 ChemAxon acceptor_count 20 ChemAxon donor_count 10 ChemAxon physiological_charge -4 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 1287238 Specdb::MsMs 1287239 Specdb::MsMs 1287240 Specdb::MsMs 1402018 Specdb::MsMs 1402019 Specdb::MsMs 1402020 Specdb::MsMs 3054218 Specdb::MsMs 3054219 Specdb::MsMs 3054220 Specdb::MsMs 3115599 Specdb::MsMs 3115600 Specdb::MsMs 3115601 Specdb::NmrOneD 35062 Specdb::NmrOneD 35063 Specdb::NmrOneD 35064 Specdb::NmrOneD 35065 Specdb::NmrOneD 35066 Specdb::NmrOneD 35067 Specdb::NmrOneD 35068 Specdb::NmrOneD 35069 Specdb::NmrOneD 35070 Specdb::NmrOneD 35071 Specdb::NmrOneD 35072 Specdb::NmrOneD 35073 Specdb::NmrOneD 35074 Specdb::NmrOneD 35075 Specdb::NmrOneD 35076 Specdb::NmrOneD 35077 Specdb::NmrOneD 35078 Specdb::NmrOneD 35079 Specdb::NmrOneD 35080 Specdb::NmrOneD 35081 10140154 11966160 FDB030163 C05268 28276 Tamvakopoulos, Constantine S.; Anderson, Vernon E. Detection of acyl-coenzyme A thioester intermediates of fatty acid b-oxidation as the N-acylglycines by negative-ion chemical ionization gas chromatography mass spectrometry. Analytical Biochemistry