1.0 2011-09-21 00:36:43 UTC 2015-07-21 06:57:56 UTC FDB023909 Pseudoecgonyl-CoA Pseudoecgonyl-CoA is a coenzyme A derivative of pseudoecognine, which is a metabolite of cocaine. [HMDB] Pseudoecgonyl-CoA Pseudoecgonyl-Coenzyme A C30H49N8O18P3S 934.739 934.20983703 {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-3-{[2-({2-[(2S,3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonylsulfanyl]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-[(2S,3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid CN1C2CCC1[C@@H]([C@@H](O)C2)C(=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/C30H49N8O18P3S/c1-30(2,24(42)27(43)33-7-6-19(40)32-8-9-60-29(44)20-16-5-4-15(37(16)3)10-17(20)39)12-53-59(50,51)56-58(48,49)52-11-18-23(55-57(45,46)47)22(41)28(54-18)38-14-36-21-25(31)34-13-35-26(21)38/h13-18,20,22-24,28,39,41-42H,4-12H2,1-3H3,(H,32,40)(H,33,43)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/t15?,16?,17-,18+,20-,22+,23+,24?,28+/m0/s1 LWFFRRDSDGEAQK-VISZMWHFSA-N belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. Benzenesulfonamides Organic compounds Benzenoids Benzene and substituted derivatives Benzenesulfonamides Aromatic homomonocyclic compounds Aminosulfonyl compounds Aromatic alcohols Benzenesulfonyl compounds Benzyl alcohols Carbonyl compounds Hydrocarbon derivatives Organic carbonic acids and derivatives Organic oxides Organopnictogen compounds Organosulfonic acids and derivatives Primary alcohols Sulfonylureas Alcohol Aminosulfonyl compound Aromatic alcohol Aromatic homomonocyclic compound Benzenesulfonamide Benzenesulfonyl group Benzyl alcohol Carbonic acid derivative Carbonyl group Hydrocarbon derivative Organic nitrogen compound Organic oxide Organic oxygen compound Organic sulfonic acid or derivatives Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfonic acid or derivatives Organosulfur compound Primary alcohol Sulfonyl Sulfonylurea benzyl alcohols sulfonamide ureas Solid logp -0.69 ALOGPS logs -2.35 ALOGPS solubility 4.20e+00 g/l ALOGPS logp -8.8 ChemAxon pka_strongest_acidic 0.83 ChemAxon pka_strongest_basic 8.92 ChemAxon iupac {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-3-{[2-({2-[(2S,3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid ChemAxon average_mass 934.739 ChemAxon mono_mass 934.20983703 ChemAxon smiles CN1C2CCC1[C@@H]([C@@H](O)C2)C(=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 C30H49N8O18P3S ChemAxon inchi InChI=1S/C30H49N8O18P3S/c1-30(2,24(42)27(43)33-7-6-19(40)32-8-9-60-29(44)20-16-5-4-15(37(16)3)10-17(20)39)12-53-59(50,51)56-58(48,49)52-11-18-23(55-57(45,46)47)22(41)28(54-18)38-14-36-21-25(31)34-13-35-26(21)38/h13-18,20,22-24,28,39,41-42H,4-12H2,1-3H3,(H,32,40)(H,33,43)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/t15?,16?,17-,18+,20-,22+,23+,24?,28+/m0/s1 ChemAxon inchikey LWFFRRDSDGEAQK-VISZMWHFSA-N ChemAxon polar_surface_area 387.1 ChemAxon refractivity 206.13 ChemAxon polarizability 84.42 ChemAxon rotatable_bond_count 21 ChemAxon acceptor_count 19 ChemAxon donor_count 10 ChemAxon physiological_charge -3 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 74352 Specdb::NmrOneD 74353 Specdb::NmrOneD 74354 Specdb::NmrOneD 74355 Specdb::NmrOneD 74356 Specdb::NmrOneD 74357 Specdb::NmrOneD 74358 Specdb::NmrOneD 74359 Specdb::NmrOneD 74360 Specdb::NmrOneD 74361 Specdb::NmrOneD 74362 Specdb::NmrOneD 74363 Specdb::NmrOneD 74364 Specdb::NmrOneD 74365 Specdb::NmrOneD 74366 Specdb::NmrOneD 74367 Specdb::NmrOneD 74368 Specdb::NmrOneD 74369 Specdb::NmrOneD 74370 Specdb::NmrOneD 74371 Specdb::MsMs 306853 Specdb::MsMs 306854 Specdb::MsMs 306855 Specdb::MsMs 350626 Specdb::MsMs 350627 Specdb::MsMs 350628 Specdb::MsMs 2430847 Specdb::MsMs 2430848 Specdb::MsMs 2430849 Specdb::MsMs 2507521 Specdb::MsMs 2507522 Specdb::MsMs 2507523 HMDB06403 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