1.0 2011-09-21 00:29:51 UTC 2015-07-21 06:57:43 UTC FDB023430 Methyl bisnorbiotinyl ketone Methyl bisnorbiotinyl ketone is a natural biotin metabolite in human urine. (PMID 9039841) The urinary excretion of Methyl bisnorbiotinyl ketone a increased with biotin administration. (PMID 9022537) [HMDB] [3aS-(3aa,4b,6aa)]-tetrahydro-4-(3-oxobutyl)-1H-Thieno[3,4-d]imidazol-2(3H)-one C9H14N2O2S 214.285 214.077598392 (3aS,4S,6aR)-4-(3-oxobutyl)-hexahydro-1H-thieno[3,4-d]imidazolidin-2-one (3aS,4S,6aR)-4-(3-oxobutyl)-hexahydrothieno[3,4-d]imidazolidin-2-one 35638-35-8 [H][C@]12CS[C@@H](CCC(C)=O)[C@@]1([H])NC(=O)N2 InChI=1S/C9H14N2O2S/c1-5(12)2-3-7-8-6(4-14-7)10-9(13)11-8/h6-8H,2-4H2,1H3,(H2,10,11,13)/t6-,7-,8-/m0/s1 ITHUGYGPPSVHRH-FXQIFTODSA-N belongs to the class of organic compounds known as thienoimidazolidines. These are heterocyclic compounds containing a thiophene ring fused to an imidazolidine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Imidazolidine is 5-membered saturated ring of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Thienoimidazolidines Organic compounds Organoheterocyclic compounds Thienoimidazolidines Aliphatic heteropolycyclic compounds Azacyclic compounds Dialkylthioethers Hydrocarbon derivatives Imidazolidinones Ketones Organic oxides Organonitrogen compounds Organopnictogen compounds Thiolanes Thiophenes Ureas Aliphatic heteropolycyclic compound Azacycle Carbonic acid derivative Carbonyl group Dialkylthioether Hydrocarbon derivative Imidazolidine Imidazolidinone Ketone Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Thienoimidazolidine Thioether Thiolane Thiophene Urea Solid logp -0.08 ALOGPS logs -2.21 ALOGPS solubility 1.32e+00 g/l ALOGPS logp -0.24 ChemAxon pka_strongest_acidic 13.52 ChemAxon pka_strongest_basic -1.9 ChemAxon iupac (3aS,4S,6aR)-4-(3-oxobutyl)-hexahydro-1H-thieno[3,4-d]imidazolidin-2-one ChemAxon average_mass 214.285 ChemAxon mono_mass 214.077598392 ChemAxon smiles [H][C@]12CS[C@@H](CCC(C)=O)[C@@]1([H])NC(=O)N2 ChemAxon formula C9H14N2O2S ChemAxon inchi InChI=1S/C9H14N2O2S/c1-5(12)2-3-7-8-6(4-14-7)10-9(13)11-8/h6-8H,2-4H2,1H3,(H2,10,11,13)/t6-,7-,8-/m0/s1 ChemAxon inchikey ITHUGYGPPSVHRH-FXQIFTODSA-N ChemAxon polar_surface_area 58.2 ChemAxon refractivity 54.4 ChemAxon polarizability 21.51 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 2 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 20612 Specdb::CMs 137918 Specdb::CMs 145652 Specdb::NmrOneD 54582 Specdb::NmrOneD 54583 Specdb::NmrOneD 54584 Specdb::NmrOneD 54585 Specdb::NmrOneD 54586 Specdb::NmrOneD 54587 Specdb::NmrOneD 54588 Specdb::NmrOneD 54589 Specdb::NmrOneD 54590 Specdb::NmrOneD 54591 Specdb::NmrOneD 54592 Specdb::NmrOneD 54593 Specdb::NmrOneD 54594 Specdb::NmrOneD 54595 Specdb::NmrOneD 54596 Specdb::NmrOneD 54597 Specdb::NmrOneD 54598 Specdb::NmrOneD 54599 Specdb::NmrOneD 54600 Specdb::NmrOneD 54601 Specdb::MsMs 90138 Specdb::MsMs 90139 Specdb::MsMs 90140 Specdb::MsMs 153228 Specdb::MsMs 153229 Specdb::MsMs 153230 Specdb::MsMs 2753329 Specdb::MsMs 2753330 Specdb::MsMs 2753331 Specdb::MsMs 2952030 Specdb::MsMs 2952031 Specdb::MsMs 2952032 HMDB04822 #<Reference:0x000055ce33584ce0> #<Reference:0x000055ce33584b28> 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