1.0 2011-09-21 01:49:54 UTC 2015-07-21 06:59:37 UTC FDB029085 (3S)-3-Hydroxyadipyl-CoA (3S)-3-Hydroxyadipyl-CoA is an intermediate in producing (3S)-3-Hydroxyadipyl-CoA. In the reaction, react with NAD,(3S)-3-Hydroxyadipyl-CoA is the reduction precursor. [HMDB] (3S)-3-Hydroxyadipyl-CoEnzyme A C27H44N7O20P3S 911.659 911.157467109 (4R)-6-{[2-(3-{3-[({[({[(2S,3R,4S,5S)-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}-4-hydroxy-6-oxohexanoic acid (4R)-6-({2-[3-(3-{[({[(2S,3R,4S,5S)-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)-4-hydroxy-6-oxohexanoic 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)C[C@H](O)CCC(O)=O InChI=1S/C27H44N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-15,20-22,26,35,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,15+,20+,21+,22?,26+/m1/s1 OTEACGAEDCIMBS-IDOHWZMPSA-N belongs to the class of organic compounds known as 3-hydroxyacyl coas. These are organic compounds containing a 3-hydroxyl acylated coenzyme A derivative. 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 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 Medium-chain hydroxy acids and derivatives 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 Medium-chain hydroxy 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 Solid logp -0.69 ALOGPS logs -2.40 ALOGPS solubility 3.64e+00 g/l ALOGPS logp -6.4 ChemAxon pka_strongest_acidic 0.82 ChemAxon pka_strongest_basic 3.8 ChemAxon iupac (4R)-6-{[2-(3-{3-[({[({[(2S,3R,4S,5S)-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}-4-hydroxy-6-oxohexanoic acid ChemAxon average_mass 911.659 ChemAxon mono_mass 911.157467109 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)C[C@H](O)CCC(O)=O ChemAxon formula C27H44N7O20P3S ChemAxon inchi InChI=1S/C27H44N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-15,20-22,26,35,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,15+,20+,21+,22?,26+/m1/s1 ChemAxon inchikey OTEACGAEDCIMBS-IDOHWZMPSA-N ChemAxon polar_surface_area 421.16 ChemAxon refractivity 193.82 ChemAxon polarizability 81.74 ChemAxon rotatable_bond_count 25 ChemAxon acceptor_count 20 ChemAxon donor_count 11 ChemAxon physiological_charge -5 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 318985 Specdb::MsMs 318986 Specdb::MsMs 318987 Specdb::MsMs 365935 Specdb::MsMs 365936 Specdb::MsMs 365937 Specdb::MsMs 2403107 Specdb::MsMs 2403108 Specdb::MsMs 2403109 Specdb::MsMs 2535168 Specdb::MsMs 2535169 Specdb::MsMs 2535170 Specdb::NmrOneD 97498 Specdb::NmrOneD 97499 Specdb::NmrOneD 97500 Specdb::NmrOneD 97501 Specdb::NmrOneD 97502 Specdb::NmrOneD 97503 Specdb::NmrOneD 97504 Specdb::NmrOneD 97505 Specdb::NmrOneD 97506 Specdb::NmrOneD 97507 Specdb::NmrOneD 97508 Specdb::NmrOneD 97509 Specdb::NmrOneD 97510 Specdb::NmrOneD 97511 Specdb::NmrOneD 97512 Specdb::NmrOneD 97513 Specdb::NmrOneD 97514 Specdb::NmrOneD 97515 Specdb::NmrOneD 97516 Specdb::NmrOneD 97517 HMDB12475 Enoyl-CoA hydratase, mitochondrial P30084 ECHS1 Trifunctional enzyme subunit beta, mitochondrial P55084 HADHB