1.0 2011-09-21 00:27:18 UTC 2015-07-21 06:57:37 UTC FDB023275 4-Hydroxyphenylacetyl-CoA 4-Hydroxyphenylacetyl-CoA is an intermediate in tyrosine metabolism. 4-Hydroxyphenylacetyl-CoA is converted from 4-hydroxyphenylacetic acid. The reaction between 4-hydroxyphenylacetyl-CoA and N-acetyltransferase 6 gives rise to 4-hydroxyphenylacetylglycine. [HMDB] [(2R,3R,4R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[3-hydroxy-3-[2-[2-[2-(4-hydroxyphenyl)acetyl]sulfanylethylcarbamoyl]ethylcarbamoyl]-2,2-dimethyl-propoxy]oryl]oxy-oryl]oxymethyl]oxolan-3-yl]oxyonic acid [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[3-hydroxy-3-[2-[2-[2-(4-hydroxyphenyl)acetyl]sulfanylethylcarbamoyl]ethylcarbamoyl]-2,2-dimethyl-propoxy]phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-3-yl]oxyphosphonic acid C29H42N7O18P3S 901.666 901.151987801 {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[3-hydroxy-3-({2-[(2-{[2-(4-hydroxyphenyl)acetyl]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-{[2-(4-hydroxyphenyl)acetyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid 117411-05-9 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=C(N)N=CN=C12)C(O)C(=O)NCCC(=O)NCCSC(=O)CC1=CC=C(O)C=C1 InChI=1S/C29H42N7O18P3S/c1-29(2,24(41)27(42)32-8-7-19(38)31-9-10-58-20(39)11-16-3-5-17(37)6-4-16)13-51-57(48,49)54-56(46,47)50-12-18-23(53-55(43,44)45)22(40)28(52-18)36-15-35-21-25(30)33-14-34-26(21)36/h3-6,14-15,18,22-24,28,37,40-41H,7-13H2,1-2H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t18-,22-,23-,24?,28-/m1/s1 GPCAQTOAAYEBGJ-FFJUWABQSA-N belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain. Acyl CoAs Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl thioesters Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 6-aminopurines Aminopyrimidines and derivatives Azacyclic compounds Benzene and substituted derivatives Beta amino acids and derivatives Carbonyl compounds Carbothioic S-esters Coenzyme A and derivatives Glycosylamines Heteroaromatic compounds Hydrocarbon derivatives Imidolactams 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 1-hydroxy-2-unsubstituted benzenoid 6-aminopurine Alcohol Alkyl phosphate Amine Amino acid or derivatives Aminopyrimidine Aromatic heteropolycyclic compound Azacycle Azole Benzenoid 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 Monocyclic benzene moiety 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 Phenol 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 -0.00 ALOGPS logs -2.45 ALOGPS solubility 3.22e+00 g/l ALOGPS logp -5.4 ChemAxon pka_strongest_acidic 0.83 ChemAxon pka_strongest_basic 4.95 ChemAxon iupac {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[3-hydroxy-3-({2-[(2-{[2-(4-hydroxyphenyl)acetyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid ChemAxon average_mass 901.666 ChemAxon mono_mass 901.151987801 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=C(N)N=CN=C12)C(O)C(=O)NCCC(=O)NCCSC(=O)CC1=CC=C(O)C=C1 ChemAxon formula C29H42N7O18P3S ChemAxon inchi InChI=1S/C29H42N7O18P3S/c1-29(2,24(41)27(42)32-8-7-19(38)31-9-10-58-20(39)11-16-3-5-17(37)6-4-16)13-51-57(48,49)54-56(46,47)50-12-18-23(53-55(43,44)45)22(40)28(52-18)36-15-35-21-25(30)33-14-34-26(21)36/h3-6,14-15,18,22-24,28,37,40-41H,7-13H2,1-2H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t18-,22-,23-,24?,28-/m1/s1 ChemAxon inchikey GPCAQTOAAYEBGJ-FFJUWABQSA-N ChemAxon polar_surface_area 383.86 ChemAxon refractivity 198.91 ChemAxon polarizability 79.58 ChemAxon rotatable_bond_count 22 ChemAxon acceptor_count 18 ChemAxon donor_count 10 ChemAxon physiological_charge -4 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 294706 Specdb::MsMs 294707 Specdb::MsMs 294708 Specdb::MsMs 335503 Specdb::MsMs 335504 Specdb::MsMs 335505 Specdb::MsMs 2307558 Specdb::MsMs 2307559 Specdb::MsMs 2307560 Specdb::MsMs 2654552 Specdb::MsMs 2654553 Specdb::MsMs 2654554 Specdb::NmrOneD 35242 Specdb::NmrOneD 35243 Specdb::NmrOneD 35244 Specdb::NmrOneD 35245 Specdb::NmrOneD 35246 Specdb::NmrOneD 35247 Specdb::NmrOneD 35248 Specdb::NmrOneD 35249 Specdb::NmrOneD 35250 Specdb::NmrOneD 35251 Specdb::NmrOneD 35252 Specdb::NmrOneD 35253 Specdb::NmrOneD 35254 Specdb::NmrOneD 35255 Specdb::NmrOneD 35256 Specdb::NmrOneD 35257 Specdb::NmrOneD 35258 Specdb::NmrOneD 35259 Specdb::NmrOneD 35260 Specdb::NmrOneD 35261 HMDB03967 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 N-acetyltransferase 6 Q93015 NAT6 N-acetyltransferase ESCO1 Q5FWF5 ESCO1