1.0 2011-09-21 00:27:06 UTC 2018-05-28 18:36:19 UTC FDB023261 (S)-Hydroxyhexanoyl-CoA (S)-Hydroxyhexanoyl-CoA is an intermediate in fatty acid metabolism, being the substrate of the enzymes beta-hydroxyacyl-CoA dehydrogenase and 3-hydroxyacyl-CoA dehydrogenase [EC 1.1.1.211-1.1.1.35]; (S)-Hydroxyhexanoyl-CoA is an intermediate in fatty acid elongation in mitochondria, the substrate of the enzymes enoyl-CoA hydratase and long-chain-enoyl-CoA hydratase [EC 4.2.1.17-4.2.1.74]. (KEGG) [HMDB] (S)-3-Hydroxyhexanoyl-CoA (S)-3-Hydroxyhexanoyl-Coenzyme A [R,S]-Lactyl CoA [R,S]-Lactyl Coenzyme A S-(3-hydroxyhexanoate S-(3-hydroxyhexanoate)CoA S-(3-hydroxyhexanoate)Coenzyme A S-(3-hydroxyhexanoic acid C27H46N7O18P3S 881.677 881.183287929 {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[3-hydroxy-3-({2-[(2-{[(3S)-3-hydroxyhexanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy(3-hydroxy-3-({2-[(2-{[(3S)-3-hydroxyhexanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid 79171-47-4 CCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)C(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=C(N)N=CN=C12 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-DWUFXMDISA-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. (S)-3-hydroxyacyl CoAs Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl thioesters Aromatic heteropolycyclic compounds 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 Fatty acyl CoAs Solid logp -0.21 ALOGPS logs -2.20 ALOGPS solubility 5.52e+00 g/l ALOGPS logp -5.1 ChemAxon pka_strongest_acidic 0.82 ChemAxon pka_strongest_basic 4.01 ChemAxon iupac {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[3-hydroxy-3-({2-[(2-{[(3S)-3-hydroxyhexanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid ChemAxon average_mass 881.677 ChemAxon mono_mass 881.183287929 ChemAxon smiles CCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)C(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=C(N)N=CN=C12 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-DWUFXMDISA-N ChemAxon polar_surface_area 383.86 ChemAxon refractivity 192.15 ChemAxon polarizability 80.03 ChemAxon rotatable_bond_count 24 ChemAxon acceptor_count 18 ChemAxon donor_count 10 ChemAxon physiological_charge -4 ChemAxon formal_charge 0 ChemAxon Fatty Acid Elongation In Mitochondria SMP00054 map00062 Fatty acid Metabolism SMP00051 map00071 Mitochondrial Beta-Oxidation of Short Chain Saturated Fatty Acids SMP00480 Specdb::EiMs 2551 Specdb::MsMs 26627 Specdb::MsMs 26628 Specdb::MsMs 26629 Specdb::MsMs 33185 Specdb::MsMs 33186 Specdb::MsMs 33187 Specdb::NmrOneD 275698 Specdb::NmrOneD 275699 Specdb::NmrOneD 275700 Specdb::NmrOneD 275701 Specdb::NmrOneD 275702 Specdb::NmrOneD 275703 Specdb::NmrOneD 275704 Specdb::NmrOneD 275705 Specdb::NmrOneD 275706 Specdb::NmrOneD 275707 Specdb::NmrOneD 275708 Specdb::NmrOneD 275709 Specdb::NmrOneD 275710 Specdb::NmrOneD 275711 Specdb::NmrOneD 275712 Specdb::NmrOneD 275713 Specdb::NmrOneD 275714 Specdb::NmrOneD 275715 Specdb::NmrOneD 275716 Specdb::NmrOneD 275717 HMDB03942 28276 #<Reference:0x000055ce31e48c98> #<Reference:0x000055ce31e48ae0> #<Reference:0x000055ce31e48928> #<Reference:0x000055ce31e48770> #<Reference:0x000055ce31e485b8> #<Reference:0x000055ce31e48400> #<Reference:0x000055ce31e48248> #<Reference:0x000055ce31e48090> Enoyl-CoA hydratase, mitochondrial P30084 ECHS1