1.0 2011-09-21 00:29:50 UTC 2015-07-21 06:57:43 UTC FDB023429 Bisnorbiotin Bisnorbiotin is a natural biotin metabolite in human urine. (PMID 9039841) The urinary excretion of Bisnorbiotin a increased with biotin administration. (PMID 9022537) [HMDB] [3aS-(3aa,4b,6aa)]-hexahydro-2-oxo-1H-Thieno[3,4-d]imidazole-4-propanoate [3aS-(3aa,4b,6aa)]-hexahydro-2-oxo-1H-Thieno[3,4-d]imidazole-4-propanoic acid hexahydro-2-oxo-1H-Thieno[3,4-d]imidazole-4-propionic acid C8H12N2O3S 216.257 216.05686295 3-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]propanoic acid 3-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]propanoic acid 16968-98-2 [H][C@]12CS[C@@H](CCC(O)=O)[C@@]1([H])NC(=O)N2 InChI=1S/C8H12N2O3S/c11-6(12)2-1-5-7-4(3-14-5)9-8(13)10-7/h4-5,7H,1-3H2,(H,11,12)(H2,9,10,13)/t4-,5-,7-/m0/s1 QDFGCLSCEPNVQP-VPLCAKHXSA-N belongs to the class of organic compounds known as delta amino acids and derivatives. Delta amino acids and derivatives are compounds containing a carboxylic acid group and an amino group at the C5 carbon atom. Delta amino acids and derivatives Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aliphatic heteropolycyclic compounds Azacyclic compounds Carbonyl compounds Carboximidamides Carboxylic acids Dialkylthioethers Hydrocarbon derivatives Imidazolines Imidazolyl carboxylic acids and derivatives Isoureas Monocarboxylic acids and derivatives Organic oxides Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Thia fatty acids Thiolanes 2-imidazoline Aliphatic heteropolycyclic compound Azacycle Carbonyl group Carboximidamide Carboxylic acid Delta amino acid or derivatives Dialkylthioether Fatty acyl Hydrocarbon derivative Imidazolyl carboxylic acid derivative Isourea Monocarboxylic acid or derivatives Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Propargyl-type 1,3-dipolar organic compound Thia fatty acid Thioether Thiolane Solid logp -0.76 ALOGPS logs -1.83 ALOGPS solubility 3.19e+00 g/l ALOGPS logp -0.57 ChemAxon pka_strongest_acidic 4.24 ChemAxon pka_strongest_basic -1.9 ChemAxon iupac 3-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]propanoic acid ChemAxon average_mass 216.257 ChemAxon mono_mass 216.05686295 ChemAxon smiles [H][C@]12CS[C@@H](CCC(O)=O)[C@@]1([H])NC(=O)N2 ChemAxon formula C8H12N2O3S ChemAxon inchi InChI=1S/C8H12N2O3S/c11-6(12)2-1-5-7-4(3-14-5)9-8(13)10-7/h4-5,7H,1-3H2,(H,11,12)(H2,9,10,13)/t4-,5-,7-/m0/s1 ChemAxon inchikey QDFGCLSCEPNVQP-VPLCAKHXSA-N ChemAxon polar_surface_area 78.43 ChemAxon refractivity 50.85 ChemAxon polarizability 20.68 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 3 ChemAxon donor_count 3 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 20773 Specdb::CMs 38813 Specdb::CMs 171128 Specdb::NmrOneD 54562 Specdb::NmrOneD 54563 Specdb::NmrOneD 54564 Specdb::NmrOneD 54565 Specdb::NmrOneD 54566 Specdb::NmrOneD 54567 Specdb::NmrOneD 54568 Specdb::NmrOneD 54569 Specdb::NmrOneD 54570 Specdb::NmrOneD 54571 Specdb::NmrOneD 54572 Specdb::NmrOneD 54573 Specdb::NmrOneD 54574 Specdb::NmrOneD 54575 Specdb::NmrOneD 54576 Specdb::NmrOneD 54577 Specdb::NmrOneD 54578 Specdb::NmrOneD 54579 Specdb::NmrOneD 54580 Specdb::NmrOneD 54581 Specdb::MsMs 48186 Specdb::MsMs 48187 Specdb::MsMs 48188 Specdb::MsMs 113880 Specdb::MsMs 113881 Specdb::MsMs 113882 Specdb::MsMs 2434273 Specdb::MsMs 2434274 Specdb::MsMs 2434275 Specdb::MsMs 2503883 Specdb::MsMs 2503884 Specdb::MsMs 2503885 HMDB04821 #<Reference:0x000055ce32fa0ce8> #<Reference:0x000055ce32fa0b08> 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