1.0 2011-09-21 01:25:33 UTC 2015-07-21 06:59:08 UTC FDB027510 17-beta-Estradiol 3-sulfate-17-(beta-D-glucuronide) 17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide) is a natural human metabolite of 17beta-estradiol 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] 17beta-estradiol 3-sulfate-17-(beta-D-glucuronoside) 17beta-estradiol 3-sulfate-17-(beta-delta-glucuronoside) 17beta-Estradiol 3-sulphate-17-(beta-D-glucuronoside) 17beta-Estradiol 3-sulphate-17-(beta-delta-glucuronoside) Estra-1,3,5(10)-triene-3,17beta-diol 3-sulfate-17-D-glucuronide Estra-1,3,5(10)-triene-3,17beta-diol 3-sulfate-17-D-glucuronoside Estra-1,3,5(10)-triene-3,17beta-diol 3-sulfate-17-delta-glucuronide Estra-1,3,5(10)-triene-3,17beta-diol 3-sulfate-17-delta-glucuronoside Estra-1,3,5(10)-triene-3,17beta-diol 3-sulphate-17-D-glucuronide Estra-1,3,5(10)-triene-3,17beta-diol 3-sulphate-17-D-glucuronoside Estra-1,3,5(10)-triene-3,17beta-diol 3-sulphate-17-delta-glucuronide Estra-1,3,5(10)-triene-3,17beta-diol 3-sulphate-17-delta-glucuronoside Estradiol 17b-glucuronide 3-sulfate Estradiol 17b-glucuronide 3-sulfuric acid Estradiol 17b-glucuronide 3-sulphate Estradiol 17b-glucuronide 3-sulphuric acid Estradiol 17beta-glucuronide 3-sulfate Estradiol 17beta-glucuronide 3-sulfuric acid Estradiol 17beta-glucuronide 3-sulphate Estradiol 17beta-glucuronide 3-sulphuric acid Estradiol 17β-glucuronide 3-sulfate Estradiol 17β-glucuronide 3-sulfuric acid Estradiol 17β-glucuronide 3-sulphate Estradiol 17β-glucuronide 3-sulphuric acid C24H32O11S 528.569 528.166532556 (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,10R,11S,14S,15S)-15-methyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-14-yl]oxy}oxane-2-carboxylic acid (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,10R,11S,14S,15S)-15-methyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-14-yl]oxy}oxane-2-carboxylic acid [H][C@@]12CC[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OS(O)(=O)=O)C=C3 InChI=1S/C24H32O11S/c1-24-9-8-14-13-5-3-12(35-36(30,31)32)10-11(13)2-4-15(14)16(24)6-7-17(24)33-23-20(27)18(25)19(26)21(34-23)22(28)29/h3,5,10,14-21,23,25-27H,2,4,6-9H2,1H3,(H,28,29)(H,30,31,32)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1 VRMSCBRLZUCJBX-QXYWQCSFSA-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 Acetals Arylsulfates Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids 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 Acetal Alcohol Aromatic heteropolycyclic compound Arylsulfate Benzenoid Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Estrane-skeleton Glucuronic acid or derivatives Glycosyl compound Hydrocarbon derivative Hydroxy acid 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 C18 steroids (estrogens) and derivatives Glucuronides Glucuronides steroid glucosiduronic acid steroid sulfate sulfates Solid logp 0.25 ALOGPS logs -2.63 ALOGPS solubility 1.25e+00 g/l ALOGPS logp 0.16 ChemAxon pka_strongest_acidic -1.7 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,10R,11S,14S,15S)-15-methyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-14-yl]oxy}oxane-2-carboxylic acid ChemAxon average_mass 528.569 ChemAxon mono_mass 528.166532556 ChemAxon smiles [H][C@@]12CC[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OS(O)(=O)=O)C=C3 ChemAxon formula C24H32O11S ChemAxon inchi InChI=1S/C24H32O11S/c1-24-9-8-14-13-5-3-12(35-36(30,31)32)10-11(13)2-4-15(14)16(24)6-7-17(24)33-23-20(27)18(25)19(26)21(34-23)22(28)29/h3,5,10,14-21,23,25-27H,2,4,6-9H2,1H3,(H,28,29)(H,30,31,32)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1 ChemAxon inchikey VRMSCBRLZUCJBX-QXYWQCSFSA-N ChemAxon polar_surface_area 180.05 ChemAxon refractivity 122.18 ChemAxon polarizability 53.25 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 10 ChemAxon donor_count 5 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 82335 Specdb::MsMs 82336 Specdb::MsMs 82337 Specdb::MsMs 143661 Specdb::MsMs 143662 Specdb::MsMs 143663 Specdb::MsMs 2387837 Specdb::MsMs 2387838 Specdb::MsMs 2387839 Specdb::MsMs 2578536 Specdb::MsMs 2578537 Specdb::MsMs 2578538 Specdb::CMs 23021 Specdb::CMs 39479 Specdb::CMs 187341 Specdb::CMs 187342 Specdb::CMs 187343 Specdb::CMs 187344 Specdb::CMs 187345 Specdb::CMs 187346 Specdb::CMs 187347 Specdb::CMs 187348 Specdb::CMs 187349 Specdb::CMs 187350 Specdb::CMs 187351 Specdb::CMs 187352 Specdb::CMs 187353 Specdb::CMs 187354 Specdb::CMs 187355 Specdb::CMs 187356 Specdb::CMs 187357 Specdb::CMs 187358 Specdb::CMs 187359 Specdb::CMs 187360 Specdb::CMs 187361 Specdb::CMs 187362 Specdb::CMs 187363 HMDB10358 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 1-4 P22310 UGT1A4 UDP-glucuronosyltransferase 1-6 P19224 UGT1A6 UDP-glucuronosyltransferase 1-9 O60656 UGT1A9 UDP-glucuronosyltransferase 2B11 O75310 UGT2B11 UDP-glucuronosyltransferase 2B4 P06133 UGT2B4 UDP-glucuronosyltransferase 2B7 P16662 UGT2B7