1.0 2016-10-03 18:05:02 UTC 2020-05-11 20:25:24 UTC BMDB0010358 BMDB10358 17-beta-estradiol 3-sulfate-17-(beta-D-glucuronide) Estradiol 17beta-glucuronide 3-sulfate 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-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 17-b-Estradiol 3-sulfate-17-(b-D-glucuronide) 17-b-Estradiol 3-sulfuric acid-17-(b-D-glucuronide) 17-b-Estradiol 3-sulphate-17-(b-D-glucuronide) 17-b-Estradiol 3-sulphuric acid-17-(b-D-glucuronide) 17-beta-Estradiol 3-sulfuric acid-17-(beta-D-glucuronide) 17-beta-Estradiol 3-sulphate-17-(beta-D-glucuronide) 17-beta-Estradiol 3-sulphuric acid-17-(beta-D-glucuronide) 17-Β-estradiol 3-sulfate-17-(β-D-glucuronide) 17-Β-estradiol 3-sulfuric acid-17-(β-D-glucuronide) 17-Β-estradiol 3-sulphate-17-(β-D-glucuronide) 17-Β-estradiol 3-sulphuric acid-17-(β-D-glucuronide) 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 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. Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroidal glycosides 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 Aromatic heteropolycyclic compounds C18 steroids (estrogens) and derivatives Glucuronides Glucuronides steroid glucosiduronic acid steroid sulfate sulfates Solid logp 0.25 ALOGPS logs -2.63 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 number_of_rings 5 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon 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 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 Kidney Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Liver Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 C11289 4445182 5281895 FDB027510 792