1.0 2011-09-21 00:29:49 UTC 2015-07-21 06:57:43 UTC FDB023428 Biotin sulfone Biotin sulfone is a natural biotin metabolite in human urine. (PMID 9039841) The urinary excretion of biotin sulfone a increased with biotin administration. (PMID 9022537) [HMDB] [3aS-(3aa,4b,6aa)]- 5,5-dioxide-hexahydro-2-oxo-1H-Thieno[3,4-d]imidazole-4-pentanoate [3aS-(3aa,4b,6aa)]- 5,5-dioxide-hexahydro-2-oxo-1H-Thieno[3,4-d]imidazole-4-pentanoic acid [3AS-(3aa,4b,6aa)]-5,5-dioxide-hexahydro-2-oxo-1H-thieno[3,4-D]imidazole-4-pentanoate [3AS-(3aa,4b,6aa)]-5,5-dioxide-hexahydro-2-oxo-1H-thieno[3,4-D]imidazole-4-pentanoic acid 5,5-dioxide Biotin C10H16N2O5S 276.309 276.077992322 5-[(3aS,4S,6aR)-2,5,5-trioxo-hexahydro-1H-5λ⁶-thieno[3,4-d]imidazolidin-4-yl]pentanoic acid 5-[(3aS,4S,6aR)-2,5,5-trioxo-hexahydro-5λ⁶-thieno[3,4-d]imidazolidin-4-yl]pentanoic acid 40720-05-6 [H][C@]12CS(=O)(=O)[C@@H](CCCCC(O)=O)[C@@]1([H])NC(=O)N2 InChI=1S/C10H16N2O5S/c13-8(14)4-2-1-3-7-9-6(5-18(7,16)17)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 QPFQYMONYBAUCY-ZKWXMUAHSA-N belongs to the class of organic compounds known as biotin and derivatives. These are organic compounds containing a ureido (tetrahydroimidizalone) ring fused with a tetrahydrothiophene ring. Biotin and derivatives Organic compounds Organoheterocyclic compounds Biotin and derivatives Aliphatic heteropolycyclic compounds Azacyclic compounds Carbonyl compounds Carboximidamides Carboxylic acids Heterocyclic fatty acids Hydrocarbon derivatives Imidazolines Imidazolyl carboxylic acids and derivatives Isoureas Medium-chain fatty acids Monocarboxylic acids and derivatives Organic oxides Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Sulfones Thiolanes 2-imidazoline Aliphatic heteropolycyclic compound Azacycle Biotin Carbonyl group Carboximidamide Carboxylic acid Carboxylic acid derivative Fatty acid Fatty acyl Heterocyclic fatty acid Hydrocarbon derivative Imidazolyl carboxylic acid derivative Isourea Medium-chain fatty acid Monocarboxylic acid or derivatives Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Propargyl-type 1,3-dipolar organic compound Sulfone Thiolane biotins sulfone Solid logp -1.06 ALOGPS logs -1.23 ALOGPS solubility 1.61e+01 g/l ALOGPS logp -1.2 ChemAxon pka_strongest_acidic 3.86 ChemAxon pka_strongest_basic -1.9 ChemAxon iupac 5-[(3aS,4S,6aR)-2,5,5-trioxo-hexahydro-1H-5λ⁶-thieno[3,4-d]imidazolidin-4-yl]pentanoic acid ChemAxon average_mass 276.309 ChemAxon mono_mass 276.077992322 ChemAxon smiles [H][C@]12CS(=O)(=O)[C@@H](CCCCC(O)=O)[C@@]1([H])NC(=O)N2 ChemAxon formula C10H16N2O5S ChemAxon inchi InChI=1S/C10H16N2O5S/c13-8(14)4-2-1-3-7-9-6(5-18(7,16)17)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 ChemAxon inchikey QPFQYMONYBAUCY-ZKWXMUAHSA-N ChemAxon polar_surface_area 112.57 ChemAxon refractivity 60.44 ChemAxon polarizability 26.24 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 5 ChemAxon donor_count 3 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 24429 Specdb::CMs 38812 Specdb::CMs 170232 Specdb::NmrOneD 54542 Specdb::NmrOneD 54543 Specdb::NmrOneD 54544 Specdb::NmrOneD 54545 Specdb::NmrOneD 54546 Specdb::NmrOneD 54547 Specdb::NmrOneD 54548 Specdb::NmrOneD 54549 Specdb::NmrOneD 54550 Specdb::NmrOneD 54551 Specdb::NmrOneD 54552 Specdb::NmrOneD 54553 Specdb::NmrOneD 54554 Specdb::NmrOneD 54555 Specdb::NmrOneD 54556 Specdb::NmrOneD 54557 Specdb::NmrOneD 54558 Specdb::NmrOneD 54559 Specdb::NmrOneD 54560 Specdb::NmrOneD 54561 Specdb::MsMs 108114 Specdb::MsMs 108115 Specdb::MsMs 108116 Specdb::MsMs 175254 Specdb::MsMs 175255 Specdb::MsMs 175256 Specdb::MsMs 2803264 Specdb::MsMs 2803265 Specdb::MsMs 2803266 Specdb::MsMs 2879513 Specdb::MsMs 2879514 Specdb::MsMs 2879515 HMDB04818 #<Reference:0x000055ce32558c90> #<Reference:0x000055ce32558ad8> 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