1.0 2011-09-21 01:25:30 UTC 2015-07-21 06:59:08 UTC FDB027508 Estriol 3-sulfate 16-glucuronide Estriol 3-sulfate 16-glucuronide is a natural human metabolite of Estriol 3-sulfate 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] (16alpha,17beta)-17-hydroxy-3-(sulfooxy)estra-1,3,5(10)-trien-16-yl-beta-D-Glucopyranosiduronic acid (16alpha,17beta)-17-hydroxy-3-(sulfooxy)estra-1,3,5(10)-trien-16-yl-beta-delta-Glucopyranosiduronic acid Estriol 3-sulfate 16-glucuronide Estriol 3-sulfate 16-glucuronoside Estriol 3-sulfate 16alpha-glucuronide Estriol 3-sulfate 16alpha-glucuronoside Estriol 3-sulphate 16-glucuronide Estriol 3-sulphate 16-glucuronoside Estriol 3-sulphate 16alpha-glucuronide Estriol 3-sulphate 16alpha-glucuronoside C24H32O12S 544.569 544.161447178 (2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[(1S,10R,11S,13R,14R,15S)-14-hydroxy-15-methyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-13-yl]oxy}oxane-2-carboxylic acid (2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[(1S,10R,11S,13R,14R,15S)-14-hydroxy-15-methyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-13-yl]oxy}oxane-2-carboxylic acid 4661-65-8 [H][C@@]12C[C@@H](OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OS(O)(=O)=O)C=C3 InChI=1S/C24H32O12S/c1-24-7-6-13-12-5-3-11(36-37(31,32)33)8-10(12)2-4-14(13)15(24)9-16(21(24)28)34-23-19(27)17(25)18(26)20(35-23)22(29)30/h3,5,8,13-21,23,25-28H,2,4,6-7,9H2,1H3,(H,29,30)(H,31,32,33)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23?,24+/m1/s1 ATNWFRGUDKUYOG-SUPAOECSSA-N belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Steroidal glycosides Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Aromatic heteropolycyclic compounds 17-hydroxysteroids Acetals Arylsulfates Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Cyclic alcohols and derivatives Estrane steroids Hydrocarbon derivatives Monocarboxylic acids and derivatives Monosaccharides O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenanthrenes and derivatives Polyols Pyrans Secondary alcohols Sulfated steroids Sulfuric acid monoesters Tetralins 1-o-glucuronide 17-hydroxysteroid Acetal Alcohol Aromatic heteropolycyclic compound Arylsulfate Benzenoid Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic alcohol Estrane-skeleton Glucuronic acid or derivatives Glycosyl compound Hydrocarbon derivative Hydroxy acid Hydroxysteroid Monocarboxylic acid or derivatives Monosaccharide O-glucuronide O-glycosyl compound Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenanthrene Polyol Pyran Secondary alcohol Steroidal glycoside Sulfate-ester Sulfated steroid skeleton Sulfuric acid ester Sulfuric acid monoester Tetralin Solid logp 0.01 ALOGPS logs -2.47 ALOGPS solubility 1.83e+00 g/l ALOGPS logp -0.92 ChemAxon pka_strongest_acidic -1.7 ChemAxon pka_strongest_basic -3.3 ChemAxon iupac (2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[(1S,10R,11S,13R,14R,15S)-14-hydroxy-15-methyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-13-yl]oxy}oxane-2-carboxylic acid ChemAxon average_mass 544.569 ChemAxon mono_mass 544.161447178 ChemAxon smiles [H][C@@]12C[C@@H](OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OS(O)(=O)=O)C=C3 ChemAxon formula C24H32O12S ChemAxon inchi InChI=1S/C24H32O12S/c1-24-7-6-13-12-5-3-11(36-37(31,32)33)8-10(12)2-4-14(13)15(24)9-16(21(24)28)34-23-19(27)17(25)18(26)20(35-23)22(29)30/h3,5,8,13-21,23,25-28H,2,4,6-7,9H2,1H3,(H,29,30)(H,31,32,33)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23?,24+/m1/s1 ChemAxon inchikey ATNWFRGUDKUYOG-SUPAOECSSA-N ChemAxon polar_surface_area 200.28 ChemAxon refractivity 123.54 ChemAxon polarizability 54.16 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 11 ChemAxon donor_count 6 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 107898 Specdb::MsMs 107899 Specdb::MsMs 107900 Specdb::MsMs 174993 Specdb::MsMs 174994 Specdb::MsMs 174995 Specdb::MsMs 2753527 Specdb::MsMs 2753528 Specdb::MsMs 2753529 Specdb::MsMs 2952210 Specdb::MsMs 2952211 Specdb::MsMs 2952212 Specdb::NmrOneD 150680 Specdb::NmrOneD 150681 Specdb::NmrOneD 150682 Specdb::NmrOneD 150683 Specdb::NmrOneD 150684 Specdb::NmrOneD 150685 Specdb::NmrOneD 150686 Specdb::NmrOneD 150687 Specdb::NmrOneD 150688 Specdb::NmrOneD 150689 Specdb::NmrOneD 150690 Specdb::NmrOneD 150691 Specdb::NmrOneD 150692 Specdb::NmrOneD 150693 Specdb::NmrOneD 150694 Specdb::NmrOneD 150695 Specdb::NmrOneD 150696 Specdb::NmrOneD 150697 Specdb::NmrOneD 150698 Specdb::NmrOneD 150699 Specdb::CMs 23699 Specdb::CMs 39477 Specdb::CMs 281572 Specdb::CMs 290440 Specdb::CMs 290441 Specdb::CMs 290442 Specdb::CMs 290443 Specdb::CMs 290444 Specdb::CMs 290445 Specdb::CMs 290446 Specdb::CMs 290447 Specdb::CMs 290448 Specdb::CMs 290449 Specdb::CMs 290450 Specdb::CMs 290451 Specdb::CMs 290452 Specdb::CMs 290453 Specdb::CMs 290454 Specdb::CMs 290455 Specdb::CMs 290456 Specdb::CMs 290457 Specdb::CMs 290458 Specdb::CMs 290459 Specdb::CMs 290460 Specdb::CMs 290461 HMDB10356 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 Beta-glucuronidase P08236 GUSB UDP-glucuronosyltransferase 1-1 P22309 UGT1A1 UDP-glucuronosyltransferase 1-10 Q9HAW8 UGT1A10 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 1-7 Q9HAW7 UGT1A7 UDP-glucuronosyltransferase 1-8 Q9HAW9 UGT1A8 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