1.0 2011-09-21 01:25:22 UTC 2015-07-21 06:59:08 UTC FDB027499 Octanoylglucuronide Octanoylglucuronide is a natural human metabolite of Octanoic acid generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. [HMDB] (2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(octanoyloxy)tetrahydro-2H-pyran-2-carboxylate (2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(octanoyloxy)tetrahydro-2H-pyran-2-carboxylic acid Octanoyl-beta-D-glucuronide Octanoyl-beta-D-glucuronoside Octanoyl-beta-delta-glucuronide Octanoyl-beta-delta-glucuronoside Octanoylglucuronoside C14H24O8 320.3356 320.147117744 (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(octanoyloxy)oxane-2-carboxylic acid octanoylglucuronide 99910-55-1 CCCCCCCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O InChI=1S/C14H24O8/c1-2-3-4-5-6-7-8(15)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h9-12,14,16-18H,2-7H2,1H3,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1 ASFORWUCPCKFPY-BYNIDDHOSA-N belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond. O-glucuronides Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aliphatic heteromonocyclic compounds Acetals Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acid esters Carboxylic acids Dicarboxylic acids and derivatives Fatty acid esters Hydrocarbon derivatives Monosaccharides Organic oxides Oxacyclic compounds Oxanes Polyols Pyrans Secondary alcohols 1-o-glucuronide Acetal Alcohol Aliphatic heteromonocyclic compound Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Fatty acid ester Fatty acyl Hydrocarbon derivative Hydroxy acid Monosaccharide O-glucuronide Organic oxide Organoheterocyclic compound Oxacycle Oxane Polyol Pyran Secondary alcohol beta-D-glucosiduronic acid octanoate ester Solid logp 0.48 ALOGPS logs -1.28 ALOGPS solubility 1.67e+01 g/l ALOGPS logp 0.75 ChemAxon pka_strongest_acidic 3.33 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(octanoyloxy)oxane-2-carboxylic acid ChemAxon average_mass 320.3356 ChemAxon mono_mass 320.147117744 ChemAxon smiles CCCCCCCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O ChemAxon formula C14H24O8 ChemAxon inchi InChI=1S/C14H24O8/c1-2-3-4-5-6-7-8(15)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h9-12,14,16-18H,2-7H2,1H3,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1 ChemAxon inchikey ASFORWUCPCKFPY-BYNIDDHOSA-N ChemAxon polar_surface_area 133.52 ChemAxon refractivity 72.57 ChemAxon polarizability 32.75 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 7 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 71007 Specdb::MsMs 71008 Specdb::MsMs 71009 Specdb::MsMs 129585 Specdb::MsMs 129586 Specdb::MsMs 129587 Specdb::MsMs 2831899 Specdb::MsMs 2831900 Specdb::MsMs 2831901 Specdb::MsMs 2849737 Specdb::MsMs 2849738 Specdb::MsMs 2849739 Specdb::CMs 21897 Specdb::CMs 39468 Specdb::CMs 161796 Specdb::NmrOneD 92412 Specdb::NmrOneD 92413 Specdb::NmrOneD 92414 Specdb::NmrOneD 92415 Specdb::NmrOneD 92416 Specdb::NmrOneD 92417 Specdb::NmrOneD 92418 Specdb::NmrOneD 92419 Specdb::NmrOneD 92420 Specdb::NmrOneD 92421 Specdb::NmrOneD 92422 Specdb::NmrOneD 92423 Specdb::NmrOneD 92424 Specdb::NmrOneD 92425 Specdb::NmrOneD 92426 Specdb::NmrOneD 92427 Specdb::NmrOneD 92428 Specdb::NmrOneD 92429 Specdb::NmrOneD 92430 Specdb::NmrOneD 92431 HMDB10347 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 Columba 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 Animal Capra aegagrus hircus 9925 Domestic pig Type 1 Animal Sus scrofa domesticus 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus cuniculus 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 hemionus 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 Beta-glucuronidase P08236 GUSB UDP-glucuronosyltransferase 1-1 P22309 UGT1A1 UDP-glucuronosyltransferase 1-3 P35503 UGT1A3 UDP-glucuronosyltransferase 1-4 P22310 UGT1A4 UDP-glucuronosyltransferase 1-5 P35504 UGT1A5 UDP-glucuronosyltransferase 1-6 P19224 UGT1A6 UDP-glucuronosyltransferase 1-9 O60656 UGT1A9 UDP-glucuronosyltransferase 2A1 Q9Y4X1 UGT2A1 UDP-glucuronosyltransferase 2A3 Q6UWM9 UGT2A3 UDP-glucuronosyltransferase 2B11 O75310 UGT2B11 UDP-glucuronosyltransferase 2B15 P54855 UGT2B15 UDP-glucuronosyltransferase 2B17 O75795 UGT2B17 UDP-glucuronosyltransferase 2B28 Q9BY64 UGT2B28 UDP-glucuronosyltransferase 2B4 P06133 UGT2B4 UDP-glucuronosyltransferase 2B7 P16662 UGT2B7